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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_5_TR_2ires-0dcf0f84/inputs/seq.fa: 1 curr_seq: _GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCAGCUUUCUCUGCGCCCGCCCUGACGG 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -119.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101421 (E_RNA) where: Base-Base interactions energy: -3.995 where: short stacking energy: -3.995 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -195.760107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.760107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.760107 (E_RNA) where: Base-Base interactions energy: -88.557 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.087 local terms energy: -107.115519 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -189.789881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.789881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.789881 (E_RNA) where: Base-Base interactions energy: -98.154 where: short stacking energy: -72.242 Base-Backbone interact. energy: -0.122 local terms energy: -91.514038 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -169.608550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.608550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.608550 (E_RNA) where: Base-Base interactions energy: -72.506 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.045 local terms energy: -97.057747 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -8.427 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -155.648769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.648769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.648769 (E_RNA) where: Base-Base interactions energy: -66.908 where: short stacking energy: -54.745 Base-Backbone interact. energy: -0.049 local terms energy: -88.691176 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.309717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.309717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.309717 (E_RNA) where: Base-Base interactions energy: -64.385 where: short stacking energy: -59.806 Base-Backbone interact. energy: -0.094 local terms energy: -88.830842 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -133.204416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.204416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.204416 (E_RNA) where: Base-Base interactions energy: -67.260 where: short stacking energy: -54.018 Base-Backbone interact. energy: -0.381 local terms energy: -65.563750 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -2.113 tors. eta vs tors. theta energy: -8.347 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -133.571378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.571378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.571378 (E_RNA) where: Base-Base interactions energy: -46.512 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.020 local terms energy: -87.039209 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -135.523200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.523200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.523200 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -44.623 Base-Backbone interact. energy: -2.013 local terms energy: -66.384455 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -119.680430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.680430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.680430 (E_RNA) where: Base-Base interactions energy: -48.682 where: short stacking energy: -35.555 Base-Backbone interact. energy: -0.247 local terms energy: -70.751937 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -118.223034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.223034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.223034 (E_RNA) where: Base-Base interactions energy: -7.142 where: short stacking energy: -7.142 Base-Backbone interact. energy: -0.000 local terms energy: -111.080789 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -189.364278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.364278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.364278 (E_RNA) where: Base-Base interactions energy: -88.372 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.608 local terms energy: -100.384173 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -194.407813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.407813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.407813 (E_RNA) where: Base-Base interactions energy: -91.512 where: short stacking energy: -91.512 Base-Backbone interact. energy: -0.000 local terms energy: -102.894977 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -192.660793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.660793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.660793 (E_RNA) where: Base-Base interactions energy: -98.257 where: short stacking energy: -71.919 Base-Backbone interact. energy: -0.445 local terms energy: -93.958194 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -180.239764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.239764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.239764 (E_RNA) where: Base-Base interactions energy: -83.613 where: short stacking energy: -83.613 Base-Backbone interact. energy: -0.002 local terms energy: -96.624365 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -25.618 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: 3 Temperature: 1.100000 Total energy: -143.304086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.304086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.304086 (E_RNA) where: Base-Base interactions energy: -62.329 where: short stacking energy: -61.359 Base-Backbone interact. energy: -0.338 local terms energy: -80.637047 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -158.852980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.852980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.852980 (E_RNA) where: Base-Base interactions energy: -90.670 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.917 local terms energy: -67.265311 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -125.347760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.347760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.347760 (E_RNA) where: Base-Base interactions energy: -48.966 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.505 local terms energy: -75.876945 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -7.794 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -121.630757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.630757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.630757 (E_RNA) where: Base-Base interactions energy: -54.959 where: short stacking energy: -46.915 Base-Backbone interact. energy: -1.239 local terms energy: -65.432702 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -113.190308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.190308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.190308 (E_RNA) where: Base-Base interactions energy: -44.269 where: short stacking energy: -38.909 Base-Backbone interact. energy: -0.579 local terms energy: -68.342273 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -107.273198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.273198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.273198 (E_RNA) where: Base-Base interactions energy: -54.024 where: short stacking energy: -22.821 Base-Backbone interact. energy: 2.792 local terms energy: -56.041751 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: 4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -256.074539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.074539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.074539 (E_RNA) where: Base-Base interactions energy: -160.195 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.124 local terms energy: -95.754890 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -9.299 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -178.034827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.034827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.034827 (E_RNA) where: Base-Base interactions energy: -77.086 where: short stacking energy: -77.086 Base-Backbone interact. energy: -0.014 local terms energy: -100.934333 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -18.647 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -202.187897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.187897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.187897 (E_RNA) where: Base-Base interactions energy: -103.387 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.389 local terms energy: -98.411926 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -210.835489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.835489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.835489 (E_RNA) where: Base-Base interactions energy: -117.573 where: short stacking energy: -88.363 Base-Backbone interact. energy: -1.460 local terms energy: -91.802147 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -20.015 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -186.289624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.289624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.289624 (E_RNA) where: Base-Base interactions energy: -100.003 where: short stacking energy: -53.591 Base-Backbone interact. energy: -0.170 local terms energy: -86.116995 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -146.316713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.316713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.316713 (E_RNA) where: Base-Base interactions energy: -65.918 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.215 local terms energy: -80.184235 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -131.118510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.118510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.118510 (E_RNA) where: Base-Base interactions energy: -58.958 where: short stacking energy: -51.846 Base-Backbone interact. energy: -0.452 local terms energy: -71.708425 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -2.401 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -136.153167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.153167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.153167 (E_RNA) where: Base-Base interactions energy: -59.535 where: short stacking energy: -49.784 Base-Backbone interact. energy: 0.517 local terms energy: -77.135488 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -117.907165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.907165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.907165 (E_RNA) where: Base-Base interactions energy: -59.464 where: short stacking energy: -52.783 Base-Backbone interact. energy: -1.574 local terms energy: -56.868697 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -1.148 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -106.268726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.268726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.268726 (E_RNA) where: Base-Base interactions energy: -38.089 where: short stacking energy: -36.242 Base-Backbone interact. energy: -0.943 local terms energy: -67.236217 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -260.306293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.306293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.306293 (E_RNA) where: Base-Base interactions energy: -160.756 where: short stacking energy: -73.361 Base-Backbone interact. energy: 0.249 local terms energy: -99.798570 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -204.493830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.493830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.493830 (E_RNA) where: Base-Base interactions energy: -105.337 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.023 local terms energy: -99.133531 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -191.651562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.651562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.651562 (E_RNA) where: Base-Base interactions energy: -108.642 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.505 local terms energy: -82.504781 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -225.280567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.280567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.280567 (E_RNA) where: Base-Base interactions energy: -142.241 where: short stacking energy: -67.287 Base-Backbone interact. energy: -0.199 local terms energy: -82.840739 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -14.172 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -193.297763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.297763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.297763 (E_RNA) where: Base-Base interactions energy: -106.554 where: short stacking energy: -60.937 Base-Backbone interact. energy: -0.844 local terms energy: -85.899878 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -132.058716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.058716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.058716 (E_RNA) where: Base-Base interactions energy: -48.996 where: short stacking energy: -48.996 Base-Backbone interact. energy: -0.440 local terms energy: -82.622927 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -136.069255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.069255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.069255 (E_RNA) where: Base-Base interactions energy: -62.219 where: short stacking energy: -47.718 Base-Backbone interact. energy: -0.062 local terms energy: -73.787956 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -132.199574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.199574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.199574 (E_RNA) where: Base-Base interactions energy: -60.350 where: short stacking energy: -48.667 Base-Backbone interact. energy: -0.282 local terms energy: -71.568440 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -10.312 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -119.960372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.960372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.960372 (E_RNA) where: Base-Base interactions energy: -45.503 where: short stacking energy: -38.762 Base-Backbone interact. energy: -0.222 local terms energy: -74.235131 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -127.898250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.898250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.898250 (E_RNA) where: Base-Base interactions energy: -59.516 where: short stacking energy: -59.516 Base-Backbone interact. energy: 1.142 local terms energy: -69.523950 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -11.928 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -276.437907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.437907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.437907 (E_RNA) where: Base-Base interactions energy: -176.706 where: short stacking energy: -88.742 Base-Backbone interact. energy: -2.304 local terms energy: -97.428126 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -19.076 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -223.870667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.870667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.870667 (E_RNA) where: Base-Base interactions energy: -134.345 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.502 local terms energy: -89.023845 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -224.782191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.782191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.782191 (E_RNA) where: Base-Base interactions energy: -126.974 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.641 local terms energy: -97.166559 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -178.117410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.117410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.117410 (E_RNA) where: Base-Base interactions energy: -105.453 where: short stacking energy: -56.801 Base-Backbone interact. energy: -0.258 local terms energy: -72.406628 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -199.282468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.282468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.282468 (E_RNA) where: Base-Base interactions energy: -113.527 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.505 local terms energy: -85.251166 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -170.177131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.177131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.177131 (E_RNA) where: Base-Base interactions energy: -89.685 where: short stacking energy: -61.905 Base-Backbone interact. energy: -0.748 local terms energy: -79.743464 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -132.517840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.517840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.517840 (E_RNA) where: Base-Base interactions energy: -50.237 where: short stacking energy: -34.613 Base-Backbone interact. energy: -0.270 local terms energy: -82.011521 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -10.196 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -123.800377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.800377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.800377 (E_RNA) where: Base-Base interactions energy: -46.041 where: short stacking energy: -40.646 Base-Backbone interact. energy: -0.575 local terms energy: -77.183815 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.057 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -147.860874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.860874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.860874 (E_RNA) where: Base-Base interactions energy: -65.932 where: short stacking energy: -35.252 Base-Backbone interact. energy: -1.177 local terms energy: -80.751741 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -14.376 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -97.668702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.668702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.668702 (E_RNA) where: Base-Base interactions energy: -43.578 where: short stacking energy: -42.567 Base-Backbone interact. energy: -0.065 local terms energy: -54.026059 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -279.595406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.595406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.595406 (E_RNA) where: Base-Base interactions energy: -177.194 where: short stacking energy: -85.539 Base-Backbone interact. energy: -0.780 local terms energy: -101.621348 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -281.593124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.593124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.593124 (E_RNA) where: Base-Base interactions energy: -184.147 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.258 local terms energy: -97.187658 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -205.662781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.662781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.662781 (E_RNA) where: Base-Base interactions energy: -115.484 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.705 local terms energy: -89.473225 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -199.479373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.479373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.479373 (E_RNA) where: Base-Base interactions energy: -109.448 where: short stacking energy: -79.772 Base-Backbone interact. energy: -0.363 local terms energy: -89.668394 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -187.195634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.195634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.195634 (E_RNA) where: Base-Base interactions energy: -110.473 where: short stacking energy: -61.197 Base-Backbone interact. energy: -2.266 local terms energy: -74.456796 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -155.436688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.436688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.436688 (E_RNA) where: Base-Base interactions energy: -64.153 where: short stacking energy: -52.908 Base-Backbone interact. energy: -0.174 local terms energy: -91.109439 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -117.545284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.545284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.545284 (E_RNA) where: Base-Base interactions energy: -51.056 where: short stacking energy: -51.056 Base-Backbone interact. energy: -0.206 local terms energy: -66.283230 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -158.153471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.153471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.153471 (E_RNA) where: Base-Base interactions energy: -100.480 where: short stacking energy: -53.411 Base-Backbone interact. energy: -0.304 local terms energy: -57.368737 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -112.269220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.269220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.269220 (E_RNA) where: Base-Base interactions energy: -43.259 where: short stacking energy: -27.415 Base-Backbone interact. energy: -0.210 local terms energy: -68.800143 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -112.612586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.612586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.612586 (E_RNA) where: Base-Base interactions energy: -53.913 where: short stacking energy: -36.055 Base-Backbone interact. energy: 0.492 local terms energy: -59.192120 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: 4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -312.919019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.919019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.919019 (E_RNA) where: Base-Base interactions energy: -210.727 where: short stacking energy: -96.012 Base-Backbone interact. energy: -0.078 local terms energy: -102.113871 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -277.381504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.381504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.381504 (E_RNA) where: Base-Base interactions energy: -167.735 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.248 local terms energy: -109.399026 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -251.357405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.357405 (E_RNA) where: Base-Base interactions energy: -162.874 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.176 local terms energy: -88.307347 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -197.208359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.208359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.208359 (E_RNA) where: Base-Base interactions energy: -106.677 where: short stacking energy: -66.429 Base-Backbone interact. energy: -2.481 local terms energy: -88.050260 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -171.954061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.954061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.954061 (E_RNA) where: Base-Base interactions energy: -77.110 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.180 local terms energy: -94.663399 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -167.903900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.903900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.903900 (E_RNA) where: Base-Base interactions energy: -94.611 where: short stacking energy: -50.219 Base-Backbone interact. energy: 1.941 local terms energy: -75.234383 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -9.630 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -162.939189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.939189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.939189 (E_RNA) where: Base-Base interactions energy: -86.439 where: short stacking energy: -40.792 Base-Backbone interact. energy: -0.863 local terms energy: -75.637725 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: 0.693 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -126.983484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.983484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.983484 (E_RNA) where: Base-Base interactions energy: -46.489 where: short stacking energy: -45.131 Base-Backbone interact. energy: -0.050 local terms energy: -80.443724 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -111.085820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.085820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.085820 (E_RNA) where: Base-Base interactions energy: -45.689 where: short stacking energy: -39.658 Base-Backbone interact. energy: -0.291 local terms energy: -65.105924 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -5.180 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -139.888502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.888502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.888502 (E_RNA) where: Base-Base interactions energy: -70.875 where: short stacking energy: -45.940 Base-Backbone interact. energy: 1.169 local terms energy: -70.182458 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -320.265383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.265383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.265383 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -92.270 Base-Backbone interact. energy: -0.504 local terms energy: -98.498136 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -275.147206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.147206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.147206 (E_RNA) where: Base-Base interactions energy: -174.383 where: short stacking energy: -87.585 Base-Backbone interact. energy: -2.184 local terms energy: -98.580817 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -240.184289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.184289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.184289 (E_RNA) where: Base-Base interactions energy: -151.484 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.351 local terms energy: -88.349161 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -194.195704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.195704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.195704 (E_RNA) where: Base-Base interactions energy: -122.229 where: short stacking energy: -52.141 Base-Backbone interact. energy: -0.478 local terms energy: -71.488596 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -176.906523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.906523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.906523 (E_RNA) where: Base-Base interactions energy: -105.682 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.395 local terms energy: -70.829145 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -174.335227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.335227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.335227 (E_RNA) where: Base-Base interactions energy: -90.256 where: short stacking energy: -53.767 Base-Backbone interact. energy: -0.198 local terms energy: -83.881154 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -128.460179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.460179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.460179 (E_RNA) where: Base-Base interactions energy: -56.150 where: short stacking energy: -48.711 Base-Backbone interact. energy: -0.187 local terms energy: -72.123020 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -10.834 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -133.251275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.251275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.251275 (E_RNA) where: Base-Base interactions energy: -64.038 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.440 local terms energy: -68.773479 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -7.389 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -122.933715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.933715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.933715 (E_RNA) where: Base-Base interactions energy: -61.333 where: short stacking energy: -35.365 Base-Backbone interact. energy: 0.656 local terms energy: -62.256010 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: 4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -133.877107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.877107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.877107 (E_RNA) where: Base-Base interactions energy: -57.352 where: short stacking energy: -31.717 Base-Backbone interact. energy: -0.478 local terms energy: -76.046231 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -291.852356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.852356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.852356 (E_RNA) where: Base-Base interactions energy: -176.880 where: short stacking energy: -88.241 Base-Backbone interact. energy: -2.940 local terms energy: -112.031507 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -24.335 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -323.932996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.932996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.932996 (E_RNA) where: Base-Base interactions energy: -220.266 where: short stacking energy: -84.642 Base-Backbone interact. energy: 0.302 local terms energy: -103.968956 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -227.653493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.653493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.653493 (E_RNA) where: Base-Base interactions energy: -136.252 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.307 local terms energy: -91.094315 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -14.266 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -222.175083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.175083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.175083 (E_RNA) where: Base-Base interactions energy: -129.930 where: short stacking energy: -71.986 Base-Backbone interact. energy: -0.816 local terms energy: -91.429428 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -175.893975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.893975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.893975 (E_RNA) where: Base-Base interactions energy: -92.154 where: short stacking energy: -62.462 Base-Backbone interact. energy: -0.447 local terms energy: -83.293520 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -182.347463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.347463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.347463 (E_RNA) where: Base-Base interactions energy: -102.041 where: short stacking energy: -65.296 Base-Backbone interact. energy: -0.122 local terms energy: -80.184691 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -120.957476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.957476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.957476 (E_RNA) where: Base-Base interactions energy: -52.647 where: short stacking energy: -41.317 Base-Backbone interact. energy: -0.148 local terms energy: -68.162099 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -5.772 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -115.168747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.168747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.168747 (E_RNA) where: Base-Base interactions energy: -47.156 where: short stacking energy: -38.608 Base-Backbone interact. energy: -0.256 local terms energy: -67.756267 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -148.343813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.343813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.343813 (E_RNA) where: Base-Base interactions energy: -77.546 where: short stacking energy: -50.063 Base-Backbone interact. energy: -0.053 local terms energy: -70.745109 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -103.340816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.340816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.340816 (E_RNA) where: Base-Base interactions energy: -40.026 where: short stacking energy: -35.563 Base-Backbone interact. energy: -0.283 local terms energy: -63.031456 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: 0.128 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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -299.422464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.422464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.422464 (E_RNA) where: Base-Base interactions energy: -193.077 where: short stacking energy: -91.317 Base-Backbone interact. energy: 1.071 local terms energy: -107.416632 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -338.483043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.483043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.483043 (E_RNA) where: Base-Base interactions energy: -228.599 where: short stacking energy: -101.633 Base-Backbone interact. energy: -0.006 local terms energy: -109.877464 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -200.421272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.421272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.421272 (E_RNA) where: Base-Base interactions energy: -116.198 where: short stacking energy: -75.566 Base-Backbone interact. energy: 1.452 local terms energy: -85.674416 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -227.781898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.781898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.781898 (E_RNA) where: Base-Base interactions energy: -131.251 where: short stacking energy: -66.993 Base-Backbone interact. energy: 0.976 local terms energy: -97.507331 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -211.167512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.167512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.167512 (E_RNA) where: Base-Base interactions energy: -118.979 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.730 local terms energy: -91.459032 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -205.396518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.396518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.396518 (E_RNA) where: Base-Base interactions energy: -111.162 where: short stacking energy: -75.900 Base-Backbone interact. energy: -0.062 local terms energy: -94.172659 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -144.140338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.140338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.140338 (E_RNA) where: Base-Base interactions energy: -63.895 where: short stacking energy: -48.916 Base-Backbone interact. energy: 0.357 local terms energy: -80.602101 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -170.961538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.961538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.961538 (E_RNA) where: Base-Base interactions energy: -96.849 where: short stacking energy: -56.568 Base-Backbone interact. energy: 1.253 local terms energy: -75.365554 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -160.024636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.024636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.024636 (E_RNA) where: Base-Base interactions energy: -81.958 where: short stacking energy: -48.910 Base-Backbone interact. energy: -1.013 local terms energy: -77.053957 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -117.232903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.232903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.232903 (E_RNA) where: Base-Base interactions energy: -45.372 where: short stacking energy: -44.404 Base-Backbone interact. energy: -0.275 local terms energy: -71.586058 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -345.575936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.575936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.575936 (E_RNA) where: Base-Base interactions energy: -237.679 where: short stacking energy: -88.973 Base-Backbone interact. energy: -0.159 local terms energy: -107.738132 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -297.544617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.544617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.544617 (E_RNA) where: Base-Base interactions energy: -184.657 where: short stacking energy: -105.491 Base-Backbone interact. energy: -0.150 local terms energy: -112.737604 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -265.913141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.913141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.913141 (E_RNA) where: Base-Base interactions energy: -174.690 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.303 local terms energy: -90.920197 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -18.046 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: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -177.286205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.286205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.286205 (E_RNA) where: Base-Base interactions energy: -93.591 where: short stacking energy: -61.912 Base-Backbone interact. energy: -0.169 local terms energy: -83.526554 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -11.909 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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -206.522170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.522170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.522170 (E_RNA) where: Base-Base interactions energy: -111.188 where: short stacking energy: -67.829 Base-Backbone interact. energy: -0.428 local terms energy: -94.905898 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -186.535998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.535998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.535998 (E_RNA) where: Base-Base interactions energy: -110.249 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.105 local terms energy: -76.181864 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -138.218255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.218255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.218255 (E_RNA) where: Base-Base interactions energy: -69.151 where: short stacking energy: -41.726 Base-Backbone interact. energy: -0.379 local terms energy: -68.688997 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: 0.328 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: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -148.324257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.324257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.324257 (E_RNA) where: Base-Base interactions energy: -69.107 where: short stacking energy: -44.450 Base-Backbone interact. energy: -0.240 local terms energy: -78.976501 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -2.183 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: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -174.300338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.300338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.300338 (E_RNA) where: Base-Base interactions energy: -104.374 where: short stacking energy: -44.499 Base-Backbone interact. energy: 1.049 local terms energy: -70.975942 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -106.903144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.903144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.903144 (E_RNA) where: Base-Base interactions energy: -42.164 where: short stacking energy: -18.986 Base-Backbone interact. energy: -0.186 local terms energy: -64.553726 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -0.146 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: 13 Temperature: 0.900000 Total energy: -364.716408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.716408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.716408 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.477 local terms energy: -105.389278 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -26.712 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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -295.113713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.113713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.113713 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -95.232 Base-Backbone interact. energy: 0.655 local terms energy: -96.281830 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -14.006 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -267.903410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.903410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.903410 (E_RNA) where: Base-Base interactions energy: -176.056 where: short stacking energy: -73.241 Base-Backbone interact. energy: -2.714 local terms energy: -89.133459 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -263.618309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.618309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.618309 (E_RNA) where: Base-Base interactions energy: -183.206 where: short stacking energy: -90.462 Base-Backbone interact. energy: 0.324 local terms energy: -80.736576 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -184.042699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.042699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.042699 (E_RNA) where: Base-Base interactions energy: -109.795 where: short stacking energy: -67.201 Base-Backbone interact. energy: -0.179 local terms energy: -74.068151 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -180.069876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.069876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.069876 (E_RNA) where: Base-Base interactions energy: -101.516 where: short stacking energy: -66.767 Base-Backbone interact. energy: 0.122 local terms energy: -78.675881 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -127.887875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.887875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.887875 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.266 local terms energy: -59.980451 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -119.450040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.450040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.450040 (E_RNA) where: Base-Base interactions energy: -59.477 where: short stacking energy: -40.521 Base-Backbone interact. energy: 0.823 local terms energy: -60.795651 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -113.075371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.075371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.075371 (E_RNA) where: Base-Base interactions energy: -49.781 where: short stacking energy: -37.509 Base-Backbone interact. energy: -0.126 local terms energy: -63.168476 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -109.652710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.652710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.652710 (E_RNA) where: Base-Base interactions energy: -42.713 where: short stacking energy: -33.059 Base-Backbone interact. energy: 0.025 local terms energy: -66.964725 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -369.897808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.897808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.897808 (E_RNA) where: Base-Base interactions energy: -269.206 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.270 local terms energy: -100.422466 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -283.421606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.421606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.421606 (E_RNA) where: Base-Base interactions energy: -177.018 where: short stacking energy: -77.390 Base-Backbone interact. energy: -1.329 local terms energy: -105.074784 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -277.381520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.381520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.381520 (E_RNA) where: Base-Base interactions energy: -176.079 where: short stacking energy: -83.419 Base-Backbone interact. energy: -0.227 local terms energy: -101.075380 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -263.309428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.309428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.309428 (E_RNA) where: Base-Base interactions energy: -168.348 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.729 local terms energy: -94.233141 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -208.702431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.702431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.702431 (E_RNA) where: Base-Base interactions energy: -124.579 where: short stacking energy: -67.257 Base-Backbone interact. energy: -0.162 local terms energy: -83.961289 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -13.712 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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -188.370505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.370505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.370505 (E_RNA) where: Base-Base interactions energy: -98.588 where: short stacking energy: -67.828 Base-Backbone interact. energy: -0.218 local terms energy: -89.565037 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -17.805 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -143.247815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.247815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.247815 (E_RNA) where: Base-Base interactions energy: -70.889 where: short stacking energy: -56.770 Base-Backbone interact. energy: -0.159 local terms energy: -72.200763 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -151.520299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.520299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.520299 (E_RNA) where: Base-Base interactions energy: -78.884 where: short stacking energy: -46.338 Base-Backbone interact. energy: -0.570 local terms energy: -72.066826 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -119.483679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.483679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.483679 (E_RNA) where: Base-Base interactions energy: -56.957 where: short stacking energy: -47.271 Base-Backbone interact. energy: -0.276 local terms energy: -62.250206 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -104.386787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.386787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.386787 (E_RNA) where: Base-Base interactions energy: -40.684 where: short stacking energy: -40.684 Base-Backbone interact. energy: -0.110 local terms energy: -63.592465 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -12.118 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -374.241636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.241636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.241636 (E_RNA) where: Base-Base interactions energy: -258.981 where: short stacking energy: -102.488 Base-Backbone interact. energy: -2.403 local terms energy: -112.858232 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -27.169 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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -303.055381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.055381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.055381 (E_RNA) where: Base-Base interactions energy: -205.665 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.470 local terms energy: -96.920068 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -303.366228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.366228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.366228 (E_RNA) where: Base-Base interactions energy: -206.401 where: short stacking energy: -88.368 Base-Backbone interact. energy: -0.420 local terms energy: -96.545356 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -238.594047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.594047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.594047 (E_RNA) where: Base-Base interactions energy: -163.027 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.365 local terms energy: -75.202504 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -186.640047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.640047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.640047 (E_RNA) where: Base-Base interactions energy: -99.177 where: short stacking energy: -65.983 Base-Backbone interact. energy: -0.194 local terms energy: -87.268843 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -178.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.883263 (E_RNA) where: Base-Base interactions energy: -95.975 where: short stacking energy: -51.855 Base-Backbone interact. energy: -0.235 local terms energy: -82.673263 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -127.646176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.646176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.646176 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -49.460 Base-Backbone interact. energy: 0.942 local terms energy: -69.939521 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -0.567 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -136.237154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.237154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.237154 (E_RNA) where: Base-Base interactions energy: -66.505 where: short stacking energy: -39.545 Base-Backbone interact. energy: -0.016 local terms energy: -69.715989 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -1.043 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -156.689250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.689250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.689250 (E_RNA) where: Base-Base interactions energy: -87.031 where: short stacking energy: -53.685 Base-Backbone interact. energy: -0.682 local terms energy: -68.975720 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -113.181138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.181138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.181138 (E_RNA) where: Base-Base interactions energy: -39.323 where: short stacking energy: -28.540 Base-Backbone interact. energy: -0.326 local terms energy: -73.532170 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -14.144 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -376.487861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.487861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.487861 (E_RNA) where: Base-Base interactions energy: -259.898 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.633 local terms energy: -115.956780 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -300.047449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.047449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.047449 (E_RNA) where: Base-Base interactions energy: -199.440 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.307 local terms energy: -100.300653 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -296.301715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.301715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.301715 (E_RNA) where: Base-Base interactions energy: -201.152 where: short stacking energy: -90.918 Base-Backbone interact. energy: 1.280 local terms energy: -96.429097 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -232.920697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.920697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.920697 (E_RNA) where: Base-Base interactions energy: -139.555 where: short stacking energy: -72.021 Base-Backbone interact. energy: -0.076 local terms energy: -93.289004 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -189.238971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.238971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.238971 (E_RNA) where: Base-Base interactions energy: -106.314 where: short stacking energy: -70.025 Base-Backbone interact. energy: 0.730 local terms energy: -83.654802 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -191.324108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.324108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.324108 (E_RNA) where: Base-Base interactions energy: -100.883 where: short stacking energy: -64.697 Base-Backbone interact. energy: 0.952 local terms energy: -91.393246 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -135.625251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.625251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.625251 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.532 local terms energy: -71.703446 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -10.406 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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -137.225152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.225152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.225152 (E_RNA) where: Base-Base interactions energy: -58.326 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.678 local terms energy: -78.221524 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -152.813118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.813118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.813118 (E_RNA) where: Base-Base interactions energy: -64.088 where: short stacking energy: -37.626 Base-Backbone interact. energy: -0.103 local terms energy: -88.621626 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -9.773 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: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -105.081959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.081959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.081959 (E_RNA) where: Base-Base interactions energy: -35.297 where: short stacking energy: -31.444 Base-Backbone interact. energy: -0.251 local terms energy: -69.533522 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -10.303 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -367.219547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.219547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.219547 (E_RNA) where: Base-Base interactions energy: -265.412 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.178 local terms energy: -101.629640 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -24.009 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -311.806734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.806734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.806734 (E_RNA) where: Base-Base interactions energy: -208.826 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.230 local terms energy: -102.750829 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -17.315 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -298.972792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.972792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.972792 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -81.266 Base-Backbone interact. energy: 0.197 local terms energy: -99.352830 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -246.266722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.266722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.266722 (E_RNA) where: Base-Base interactions energy: -156.204 where: short stacking energy: -72.831 Base-Backbone interact. energy: -3.252 local terms energy: -86.810480 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -15.224 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -220.377855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.377855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377855 (E_RNA) where: Base-Base interactions energy: -130.956 where: short stacking energy: -64.126 Base-Backbone interact. energy: -0.133 local terms energy: -89.289396 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -172.391661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.391661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.391661 (E_RNA) where: Base-Base interactions energy: -90.653 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.572 local terms energy: -81.167023 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -141.702241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.702241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.702241 (E_RNA) where: Base-Base interactions energy: -65.038 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.655 local terms energy: -76.009494 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -161.946608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.946608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.946608 (E_RNA) where: Base-Base interactions energy: -85.498 where: short stacking energy: -56.255 Base-Backbone interact. energy: 1.237 local terms energy: -77.685873 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -7.856 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -146.588247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.588247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.588247 (E_RNA) where: Base-Base interactions energy: -73.039 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.725 local terms energy: -72.825049 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -135.292312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.292312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.292312 (E_RNA) where: Base-Base interactions energy: -69.323 where: short stacking energy: -39.840 Base-Backbone interact. energy: -1.006 local terms energy: -64.963623 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: 4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -372.893638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.893638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.893638 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -101.662 Base-Backbone interact. energy: -0.139 local terms energy: -108.446986 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -314.960758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.960758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.960758 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -86.068 Base-Backbone interact. energy: 0.712 local terms energy: -94.178838 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -299.306533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.306533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.306533 (E_RNA) where: Base-Base interactions energy: -207.025 where: short stacking energy: -85.321 Base-Backbone interact. energy: -0.203 local terms energy: -92.078062 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -248.502819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.502819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.502819 (E_RNA) where: Base-Base interactions energy: -168.535 where: short stacking energy: -73.518 Base-Backbone interact. energy: -0.129 local terms energy: -79.838523 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -6.959 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -170.851339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.851339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.851339 (E_RNA) where: Base-Base interactions energy: -90.467 where: short stacking energy: -62.815 Base-Backbone interact. energy: -0.242 local terms energy: -80.142499 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -11.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -208.980862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.980862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.980862 (E_RNA) where: Base-Base interactions energy: -136.533 where: short stacking energy: -63.512 Base-Backbone interact. energy: -0.152 local terms energy: -72.295783 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -9.117 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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -140.029612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.029612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.029612 (E_RNA) where: Base-Base interactions energy: -61.981 where: short stacking energy: -49.933 Base-Backbone interact. energy: 0.950 local terms energy: -78.998989 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -12.240 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -134.736044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.736044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.736044 (E_RNA) where: Base-Base interactions energy: -72.733 where: short stacking energy: -47.956 Base-Backbone interact. energy: -0.254 local terms energy: -61.749641 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -170.987287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.987287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.987287 (E_RNA) where: Base-Base interactions energy: -91.715 where: short stacking energy: -53.660 Base-Backbone interact. energy: -0.574 local terms energy: -78.698266 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -10.212 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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -152.325968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.325968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.325968 (E_RNA) where: Base-Base interactions energy: -91.692 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.362 local terms energy: -60.271688 where: bonds (distance) C4'-P energy: -6.049 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -378.309361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.309361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.309361 (E_RNA) where: Base-Base interactions energy: -263.196 where: short stacking energy: -101.187 Base-Backbone interact. energy: -0.086 local terms energy: -115.027707 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -13.514 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: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -311.564850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.564850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.564850 (E_RNA) where: Base-Base interactions energy: -221.683 where: short stacking energy: -87.693 Base-Backbone interact. energy: -1.984 local terms energy: -87.898090 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -302.041184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.041184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.041184 (E_RNA) where: Base-Base interactions energy: -201.054 where: short stacking energy: -87.000 Base-Backbone interact. energy: -1.764 local terms energy: -99.223022 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -251.454258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.454258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.454258 (E_RNA) where: Base-Base interactions energy: -167.718 where: short stacking energy: -75.540 Base-Backbone interact. energy: -0.261 local terms energy: -83.475593 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -17.816 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -161.865756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.865756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.865756 (E_RNA) where: Base-Base interactions energy: -79.646 where: short stacking energy: -71.590 Base-Backbone interact. energy: -0.152 local terms energy: -82.067845 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -213.450819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.450819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.450819 (E_RNA) where: Base-Base interactions energy: -121.730 where: short stacking energy: -64.635 Base-Backbone interact. energy: -0.176 local terms energy: -91.545131 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -136.532318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.532318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.532318 (E_RNA) where: Base-Base interactions energy: -56.847 where: short stacking energy: -40.083 Base-Backbone interact. energy: -0.051 local terms energy: -79.633950 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -181.424891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.424891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.424891 (E_RNA) where: Base-Base interactions energy: -107.937 where: short stacking energy: -64.857 Base-Backbone interact. energy: -0.193 local terms energy: -73.294800 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -136.231554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.231554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.231554 (E_RNA) where: Base-Base interactions energy: -62.195 where: short stacking energy: -45.276 Base-Backbone interact. energy: -0.406 local terms energy: -73.631096 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -151.351621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.351621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.351621 (E_RNA) where: Base-Base interactions energy: -84.707 where: short stacking energy: -50.004 Base-Backbone interact. energy: -0.039 local terms energy: -66.605581 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -376.564917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.564917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.564917 (E_RNA) where: Base-Base interactions energy: -263.400 where: short stacking energy: -103.403 Base-Backbone interact. energy: -0.629 local terms energy: -112.536474 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -29.712 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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -314.091719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.091719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.091719 (E_RNA) where: Base-Base interactions energy: -212.279 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.520 local terms energy: -101.293080 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -18.199 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -304.167755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.167755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.167755 (E_RNA) where: Base-Base interactions energy: -201.142 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.716 local terms energy: -102.309589 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -255.024507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.024507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.024507 (E_RNA) where: Base-Base interactions energy: -161.552 where: short stacking energy: -83.294 Base-Backbone interact. energy: 0.435 local terms energy: -93.907931 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -21.856 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -227.299297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.299297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.299297 (E_RNA) where: Base-Base interactions energy: -135.998 where: short stacking energy: -75.293 Base-Backbone interact. energy: -0.211 local terms energy: -91.090148 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -155.385435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.385435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.385435 (E_RNA) where: Base-Base interactions energy: -66.371 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.060 local terms energy: -88.954038 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -118.270682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.270682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.270682 (E_RNA) where: Base-Base interactions energy: -42.992 where: short stacking energy: -43.867 Base-Backbone interact. energy: -1.073 local terms energy: -74.205847 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -115.862998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.862998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.862998 (E_RNA) where: Base-Base interactions energy: -36.466 where: short stacking energy: -32.603 Base-Backbone interact. energy: -0.270 local terms energy: -79.126954 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -173.469110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.469110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.469110 (E_RNA) where: Base-Base interactions energy: -96.855 where: short stacking energy: -47.533 Base-Backbone interact. energy: 0.584 local terms energy: -77.198313 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -108.030638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.030638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.030638 (E_RNA) where: Base-Base interactions energy: -37.013 where: short stacking energy: -29.321 Base-Backbone interact. energy: -0.387 local terms energy: -70.630384 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: 2.051 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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -376.393357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.393357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.393357 (E_RNA) where: Base-Base interactions energy: -254.234 where: short stacking energy: -96.572 Base-Backbone interact. energy: -0.280 local terms energy: -121.878840 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -28.417 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -303.267200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.267200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.267200 (E_RNA) where: Base-Base interactions energy: -198.022 where: short stacking energy: -100.408 Base-Backbone interact. energy: 0.363 local terms energy: -105.608294 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -23.661 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: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -310.374421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.374421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.374421 (E_RNA) where: Base-Base interactions energy: -203.881 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.294 local terms energy: -106.199400 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -249.173427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.173427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.173427 (E_RNA) where: Base-Base interactions energy: -153.549 where: short stacking energy: -64.297 Base-Backbone interact. energy: 0.582 local terms energy: -96.206641 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -226.503075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.503075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.503075 (E_RNA) where: Base-Base interactions energy: -131.361 where: short stacking energy: -78.110 Base-Backbone interact. energy: -0.004 local terms energy: -95.137855 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -19.348 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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -166.355131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.355131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.355131 (E_RNA) where: Base-Base interactions energy: -83.833 where: short stacking energy: -47.699 Base-Backbone interact. energy: -0.883 local terms energy: -81.639178 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -9.021 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -117.824493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.824493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.824493 (E_RNA) where: Base-Base interactions energy: -57.523 where: short stacking energy: -35.485 Base-Backbone interact. energy: 3.650 local terms energy: -63.951159 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -194.738164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.738164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.738164 (E_RNA) where: Base-Base interactions energy: -109.360 where: short stacking energy: -53.062 Base-Backbone interact. energy: 0.476 local terms energy: -85.854603 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -119.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.883496 (E_RNA) where: Base-Base interactions energy: -55.952 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.071 local terms energy: -63.859967 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -115.306428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.306428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.306428 (E_RNA) where: Base-Base interactions energy: -41.457 where: short stacking energy: -41.457 Base-Backbone interact. energy: 1.065 local terms energy: -74.914184 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -369.833590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.833590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.833590 (E_RNA) where: Base-Base interactions energy: -263.682 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.816 local terms energy: -105.335976 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -32.001 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: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -302.119731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.119731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.119731 (E_RNA) where: Base-Base interactions energy: -201.871 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.911 local terms energy: -99.337854 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -307.658415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.658415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.658415 (E_RNA) where: Base-Base interactions energy: -211.580 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.168 local terms energy: -95.909728 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -21.508 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: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -268.806673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.806673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.806673 (E_RNA) where: Base-Base interactions energy: -172.267 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.363 local terms energy: -96.176159 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -235.811132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.811132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.811132 (E_RNA) where: Base-Base interactions energy: -135.852 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.686 local terms energy: -99.273506 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -166.498945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.498945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.498945 (E_RNA) where: Base-Base interactions energy: -85.566 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.382 local terms energy: -80.551151 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -227.636104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.636104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.636104 (E_RNA) where: Base-Base interactions energy: -146.418 where: short stacking energy: -66.596 Base-Backbone interact. energy: 0.650 local terms energy: -81.867452 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -119.924584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.924584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.924584 (E_RNA) where: Base-Base interactions energy: -52.167 where: short stacking energy: -42.581 Base-Backbone interact. energy: -0.365 local terms energy: -67.392398 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -114.356851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.356851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.356851 (E_RNA) where: Base-Base interactions energy: -55.177 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.084 local terms energy: -59.096077 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -5.054 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -102.431090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.431090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.431090 (E_RNA) where: Base-Base interactions energy: -41.638 where: short stacking energy: -31.048 Base-Backbone interact. energy: 0.830 local terms energy: -61.623391 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -1.015 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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -368.343845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.343845 (E_RNA) where: Base-Base interactions energy: -260.749 where: short stacking energy: -104.702 Base-Backbone interact. energy: -0.303 local terms energy: -107.291902 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -312.945186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.945186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.945186 (E_RNA) where: Base-Base interactions energy: -212.904 where: short stacking energy: -86.770 Base-Backbone interact. energy: -0.202 local terms energy: -99.838993 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -293.408095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.408095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.408095 (E_RNA) where: Base-Base interactions energy: -198.543 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.278 local terms energy: -94.586701 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -23.528 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -276.202647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.202647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.202647 (E_RNA) where: Base-Base interactions energy: -184.624 where: short stacking energy: -88.368 Base-Backbone interact. energy: 0.433 local terms energy: -92.011401 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -236.525969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.525969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.525969 (E_RNA) where: Base-Base interactions energy: -145.037 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.157 local terms energy: -91.331656 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -18.476 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: 23 Temperature: 1.150000 Total energy: -241.565185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.565185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.565185 (E_RNA) where: Base-Base interactions energy: -166.337 where: short stacking energy: -69.251 Base-Backbone interact. energy: -1.066 local terms energy: -74.162789 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -172.861723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.861723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.861723 (E_RNA) where: Base-Base interactions energy: -95.108 where: short stacking energy: -47.792 Base-Backbone interact. energy: -0.213 local terms energy: -77.541099 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -135.714972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.714972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.714972 (E_RNA) where: Base-Base interactions energy: -52.951 where: short stacking energy: -48.671 Base-Backbone interact. energy: -0.642 local terms energy: -82.122207 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -99.696874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.696874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.696874 (E_RNA) where: Base-Base interactions energy: -35.528 where: short stacking energy: -31.566 Base-Backbone interact. energy: -0.199 local terms energy: -63.969183 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.126 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: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -132.280808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.280808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.280808 (E_RNA) where: Base-Base interactions energy: -67.499 where: short stacking energy: -38.424 Base-Backbone interact. energy: -0.208 local terms energy: -64.573866 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -7.598 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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -367.704994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.704994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.704994 (E_RNA) where: Base-Base interactions energy: -258.856 where: short stacking energy: -97.931 Base-Backbone interact. energy: -1.059 local terms energy: -107.790616 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -310.862308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.862308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.862308 (E_RNA) where: Base-Base interactions energy: -212.172 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.446 local terms energy: -98.244425 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -18.781 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -294.667644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.667644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.667644 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -96.076 Base-Backbone interact. energy: -1.278 local terms energy: -94.840551 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -19.893 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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -243.611198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.611198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.611198 (E_RNA) where: Base-Base interactions energy: -164.124 where: short stacking energy: -60.560 Base-Backbone interact. energy: -1.017 local terms energy: -78.469746 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -247.130993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.130993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.130993 (E_RNA) where: Base-Base interactions energy: -160.543 where: short stacking energy: -79.487 Base-Backbone interact. energy: 2.719 local terms energy: -89.306585 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -220.622906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.622906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.622906 (E_RNA) where: Base-Base interactions energy: -131.595 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.841 local terms energy: -88.186792 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -16.317 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -129.064529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.064529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.064529 (E_RNA) where: Base-Base interactions energy: -53.693 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.180 local terms energy: -75.192020 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -11.535 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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -157.420964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.420964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.420964 (E_RNA) where: Base-Base interactions energy: -95.604 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.470 local terms energy: -61.346699 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -5.092 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -162.059721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.059721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.059721 (E_RNA) where: Base-Base interactions energy: -91.211 where: short stacking energy: -53.092 Base-Backbone interact. energy: 1.223 local terms energy: -72.071725 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -1.699 tors. eta vs tors. theta energy: -8.660 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -113.450507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.450507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.450507 (E_RNA) where: Base-Base interactions energy: -50.247 where: short stacking energy: -25.409 Base-Backbone interact. energy: -0.505 local terms energy: -62.698836 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -376.213076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.213076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.213076 (E_RNA) where: Base-Base interactions energy: -263.945 where: short stacking energy: -102.637 Base-Backbone interact. energy: 0.582 local terms energy: -112.849678 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -305.365676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.365676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.365676 (E_RNA) where: Base-Base interactions energy: -199.068 where: short stacking energy: -87.116 Base-Backbone interact. energy: -0.286 local terms energy: -106.011617 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -283.343724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.343724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.343724 (E_RNA) where: Base-Base interactions energy: -189.701 where: short stacking energy: -76.066 Base-Backbone interact. energy: -1.875 local terms energy: -91.768285 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -12.817 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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -240.562651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.562651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.562651 (E_RNA) where: Base-Base interactions energy: -156.849 where: short stacking energy: -75.073 Base-Backbone interact. energy: 1.032 local terms energy: -84.745868 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -14.710 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -262.167867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.167867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.167867 (E_RNA) where: Base-Base interactions energy: -171.305 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.115 local terms energy: -90.747890 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -11.439 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: 25 Temperature: 1.150000 Total energy: -216.429721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.429721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.429721 (E_RNA) where: Base-Base interactions energy: -124.866 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.264 local terms energy: -91.299411 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -14.351 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -131.521813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.521813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.521813 (E_RNA) where: Base-Base interactions energy: -53.909 where: short stacking energy: -53.909 Base-Backbone interact. energy: -0.218 local terms energy: -77.395006 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -154.332547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.332547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.332547 (E_RNA) where: Base-Base interactions energy: -68.687 where: short stacking energy: -41.243 Base-Backbone interact. energy: -0.023 local terms energy: -85.621721 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -7.689 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -190.524568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.524568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.524568 (E_RNA) where: Base-Base interactions energy: -124.414 where: short stacking energy: -61.765 Base-Backbone interact. energy: -1.718 local terms energy: -64.392004 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -109.297625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.297625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.297625 (E_RNA) where: Base-Base interactions energy: -35.604 where: short stacking energy: -25.305 Base-Backbone interact. energy: 1.558 local terms energy: -75.251915 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -371.195994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.195994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.195994 (E_RNA) where: Base-Base interactions energy: -261.563 where: short stacking energy: -100.959 Base-Backbone interact. energy: -0.510 local terms energy: -109.122901 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -315.638876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.638876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.638876 (E_RNA) where: Base-Base interactions energy: -217.740 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.345 local terms energy: -97.553525 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -17.554 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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -285.151537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.151537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.151537 (E_RNA) where: Base-Base interactions energy: -188.558 where: short stacking energy: -76.686 Base-Backbone interact. energy: -0.637 local terms energy: -95.956744 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -253.635420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.635420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.635420 (E_RNA) where: Base-Base interactions energy: -163.785 where: short stacking energy: -67.170 Base-Backbone interact. energy: -0.073 local terms energy: -89.777590 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -207.903340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.903340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.903340 (E_RNA) where: Base-Base interactions energy: -130.569 where: short stacking energy: -68.525 Base-Backbone interact. energy: -0.135 local terms energy: -77.198980 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -265.924057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.924057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.924057 (E_RNA) where: Base-Base interactions energy: -177.841 where: short stacking energy: -71.911 Base-Backbone interact. energy: -0.562 local terms energy: -87.520324 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -128.292412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.292412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.292412 (E_RNA) where: Base-Base interactions energy: -63.022 where: short stacking energy: -43.658 Base-Backbone interact. energy: 3.323 local terms energy: -68.592690 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -4.346 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: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -138.619866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.619866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.619866 (E_RNA) where: Base-Base interactions energy: -67.290 where: short stacking energy: -54.676 Base-Backbone interact. energy: -0.320 local terms energy: -71.009479 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -127.997474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.997474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.997474 (E_RNA) where: Base-Base interactions energy: -62.115 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.167 local terms energy: -65.715623 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -217.457590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.457590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.457590 (E_RNA) where: Base-Base interactions energy: -134.989 where: short stacking energy: -59.913 Base-Backbone interact. energy: 0.207 local terms energy: -82.675924 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -374.208987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.208987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.208987 (E_RNA) where: Base-Base interactions energy: -261.088 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.403 local terms energy: -112.717822 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -306.662397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.662397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.662397 (E_RNA) where: Base-Base interactions energy: -205.253 where: short stacking energy: -86.165 Base-Backbone interact. energy: -0.434 local terms energy: -100.975977 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -290.691659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.691659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.691659 (E_RNA) where: Base-Base interactions energy: -191.381 where: short stacking energy: -86.098 Base-Backbone interact. energy: -1.101 local terms energy: -98.209034 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -12.612 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: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -278.888037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.888037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.888037 (E_RNA) where: Base-Base interactions energy: -176.406 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.434 local terms energy: -102.048021 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.604 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -209.298463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.298463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.298463 (E_RNA) where: Base-Base interactions energy: -122.898 where: short stacking energy: -66.195 Base-Backbone interact. energy: -0.802 local terms energy: -85.598607 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -276.293145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.293145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.293145 (E_RNA) where: Base-Base interactions energy: -184.715 where: short stacking energy: -79.589 Base-Backbone interact. energy: -1.731 local terms energy: -89.847544 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -133.685613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.685613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.685613 (E_RNA) where: Base-Base interactions energy: -57.662 where: short stacking energy: -38.178 Base-Backbone interact. energy: -0.284 local terms energy: -75.739385 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -124.803032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.803032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.803032 (E_RNA) where: Base-Base interactions energy: -60.534 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.066 local terms energy: -64.203318 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -146.954570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.954570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.954570 (E_RNA) where: Base-Base interactions energy: -78.962 where: short stacking energy: -52.891 Base-Backbone interact. energy: -0.160 local terms energy: -67.833049 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -210.483363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.483363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.483363 (E_RNA) where: Base-Base interactions energy: -143.824 where: short stacking energy: -62.380 Base-Backbone interact. energy: 1.728 local terms energy: -68.387045 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -372.486352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.486352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.486352 (E_RNA) where: Base-Base interactions energy: -255.340 where: short stacking energy: -98.067 Base-Backbone interact. energy: -0.878 local terms energy: -116.268201 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -305.206905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.206905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.206905 (E_RNA) where: Base-Base interactions energy: -212.178 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.368 local terms energy: -92.660664 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -275.660792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.660792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.660792 (E_RNA) where: Base-Base interactions energy: -177.408 where: short stacking energy: -83.351 Base-Backbone interact. energy: -0.132 local terms energy: -98.120905 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -280.698230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.698230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.698230 (E_RNA) where: Base-Base interactions energy: -187.709 where: short stacking energy: -76.536 Base-Backbone interact. energy: -0.055 local terms energy: -92.933800 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -20.532 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -286.224600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.224600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.224600 (E_RNA) where: Base-Base interactions energy: -187.209 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.092 local terms energy: -98.924015 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -217.847986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.847986 (E_RNA) where: Base-Base interactions energy: -116.611 where: short stacking energy: -59.201 Base-Backbone interact. energy: -0.306 local terms energy: -100.931366 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -14.063 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -123.553660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.553660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.553660 (E_RNA) where: Base-Base interactions energy: -43.721 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.324 local terms energy: -79.508463 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -127.366334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.366334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.366334 (E_RNA) where: Base-Base interactions energy: -56.159 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.268 local terms energy: -70.939401 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -159.620761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.620761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.620761 (E_RNA) where: Base-Base interactions energy: -94.229 where: short stacking energy: -53.665 Base-Backbone interact. energy: 1.220 local terms energy: -66.611705 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -10.711 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -140.716832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.716832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.716832 (E_RNA) where: Base-Base interactions energy: -88.046 where: short stacking energy: -38.670 Base-Backbone interact. energy: -0.256 local terms energy: -52.414768 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -9.455 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -372.766220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.766220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.766220 (E_RNA) where: Base-Base interactions energy: -259.728 where: short stacking energy: -98.505 Base-Backbone interact. energy: -1.047 local terms energy: -111.990762 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -29.389 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: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -317.278651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.278651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.278651 (E_RNA) where: Base-Base interactions energy: -211.397 where: short stacking energy: -92.722 Base-Backbone interact. energy: -0.469 local terms energy: -105.412840 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -273.570396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.570396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.570396 (E_RNA) where: Base-Base interactions energy: -183.356 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.249 local terms energy: -89.965439 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -14.571 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -294.851558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.851558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.851558 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.285 local terms energy: -93.625024 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -28.092 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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -272.892433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.892433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.892433 (E_RNA) where: Base-Base interactions energy: -178.899 where: short stacking energy: -68.573 Base-Backbone interact. energy: -0.983 local terms energy: -93.009921 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -227.380018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.380018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.380018 (E_RNA) where: Base-Base interactions energy: -149.593 where: short stacking energy: -62.925 Base-Backbone interact. energy: -0.171 local terms energy: -77.615766 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -10.223 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -151.370016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.370016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.370016 (E_RNA) where: Base-Base interactions energy: -74.111 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.125 local terms energy: -77.134785 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -9.910 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: 29 Temperature: 1.250000 Total energy: -120.470852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.470852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.470852 (E_RNA) where: Base-Base interactions energy: -45.284 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.316 local terms energy: -74.869983 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: 3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -110.233716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.233716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.233716 (E_RNA) where: Base-Base interactions energy: -56.605 where: short stacking energy: -40.351 Base-Backbone interact. energy: -0.313 local terms energy: -53.316616 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: 3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -141.055985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.055985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.055985 (E_RNA) where: Base-Base interactions energy: -75.565 where: short stacking energy: -38.118 Base-Backbone interact. energy: -0.307 local terms energy: -65.184199 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: 1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -381.335688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.335688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.335688 (E_RNA) where: Base-Base interactions energy: -262.517 where: short stacking energy: -105.184 Base-Backbone interact. energy: -1.290 local terms energy: -117.529383 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -321.430156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.430156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.430156 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -100.732 Base-Backbone interact. energy: 1.005 local terms energy: -105.525862 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -305.701444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.701444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.701444 (E_RNA) where: Base-Base interactions energy: -209.123 where: short stacking energy: -88.350 Base-Backbone interact. energy: -0.906 local terms energy: -95.672431 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -18.797 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: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -276.897312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.897312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.897312 (E_RNA) where: Base-Base interactions energy: -181.489 where: short stacking energy: -89.179 Base-Backbone interact. energy: -0.005 local terms energy: -95.402662 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -241.546446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.546446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.546446 (E_RNA) where: Base-Base interactions energy: -164.051 where: short stacking energy: -71.682 Base-Backbone interact. energy: 0.093 local terms energy: -77.587992 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -1.528 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -263.681368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.681368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.681368 (E_RNA) where: Base-Base interactions energy: -178.518 where: short stacking energy: -81.081 Base-Backbone interact. energy: -1.267 local terms energy: -83.896029 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -150.872008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.872008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.872008 (E_RNA) where: Base-Base interactions energy: -58.262 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.009 local terms energy: -92.601201 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -139.579821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.579821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.579821 (E_RNA) where: Base-Base interactions energy: -52.623 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.026 local terms energy: -86.930250 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -13.403 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -120.348760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.348760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.348760 (E_RNA) where: Base-Base interactions energy: -57.213 where: short stacking energy: -31.291 Base-Backbone interact. energy: -0.135 local terms energy: -63.000990 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -132.427401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.427401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.427401 (E_RNA) where: Base-Base interactions energy: -67.998 where: short stacking energy: -35.443 Base-Backbone interact. energy: 2.192 local terms energy: -66.621107 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -2.928 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -381.498789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.498789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.498789 (E_RNA) where: Base-Base interactions energy: -270.865 where: short stacking energy: -101.935 Base-Backbone interact. energy: -1.190 local terms energy: -109.443278 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -317.323633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.323633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.323633 (E_RNA) where: Base-Base interactions energy: -209.246 where: short stacking energy: -94.769 Base-Backbone interact. energy: 0.554 local terms energy: -108.631167 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -24.328 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -306.215021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.215021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.215021 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.517 local terms energy: -93.645585 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -263.140688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.140688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.140688 (E_RNA) where: Base-Base interactions energy: -165.654 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.685 local terms energy: -96.801906 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -217.319236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.319236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.319236 (E_RNA) where: Base-Base interactions energy: -131.501 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.298 local terms energy: -85.519656 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -263.899274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.899274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.899274 (E_RNA) where: Base-Base interactions energy: -176.199 where: short stacking energy: -73.335 Base-Backbone interact. energy: 2.012 local terms energy: -89.712785 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -165.866302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.866302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.866302 (E_RNA) where: Base-Base interactions energy: -99.711 where: short stacking energy: -45.851 Base-Backbone interact. energy: -0.344 local terms energy: -65.811940 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -120.088700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.088700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.088700 (E_RNA) where: Base-Base interactions energy: -54.134 where: short stacking energy: -31.186 Base-Backbone interact. energy: 2.665 local terms energy: -68.619603 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -134.771346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.771346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.771346 (E_RNA) where: Base-Base interactions energy: -72.301 where: short stacking energy: -56.948 Base-Backbone interact. energy: -1.079 local terms energy: -61.391667 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -5.732 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -116.917222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.917222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.917222 (E_RNA) where: Base-Base interactions energy: -56.142 where: short stacking energy: -24.704 Base-Backbone interact. energy: -0.379 local terms energy: -60.396608 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -367.091715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.091715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.091715 (E_RNA) where: Base-Base interactions energy: -255.425 where: short stacking energy: -101.765 Base-Backbone interact. energy: -0.222 local terms energy: -111.444225 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -325.561915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.561915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.561915 (E_RNA) where: Base-Base interactions energy: -216.888 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.223 local terms energy: -108.450346 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -15.412 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: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -308.436021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.436021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.436021 (E_RNA) where: Base-Base interactions energy: -206.982 where: short stacking energy: -89.501 Base-Backbone interact. energy: -0.450 local terms energy: -101.003794 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -263.763631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.763631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.763631 (E_RNA) where: Base-Base interactions energy: -165.533 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.196 local terms energy: -98.034433 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -258.605967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.605967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.605967 (E_RNA) where: Base-Base interactions energy: -173.600 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.234 local terms energy: -84.772673 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -191.262185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.262185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.262185 (E_RNA) where: Base-Base interactions energy: -106.863 where: short stacking energy: -57.432 Base-Backbone interact. energy: -0.251 local terms energy: -84.148039 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -210.848517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.848517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.848517 (E_RNA) where: Base-Base interactions energy: -119.431 where: short stacking energy: -61.619 Base-Backbone interact. energy: -0.167 local terms energy: -91.250516 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -128.731210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.731210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.731210 (E_RNA) where: Base-Base interactions energy: -51.310 where: short stacking energy: -47.894 Base-Backbone interact. energy: 0.586 local terms energy: -78.007376 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -126.721228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.721228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.721228 (E_RNA) where: Base-Base interactions energy: -57.607 where: short stacking energy: -28.549 Base-Backbone interact. energy: -0.317 local terms energy: -68.797921 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: 4.327 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: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -107.036958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.036958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.036958 (E_RNA) where: Base-Base interactions energy: -37.455 where: short stacking energy: -32.958 Base-Backbone interact. energy: -0.489 local terms energy: -69.092579 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -368.777423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.777423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.777423 (E_RNA) where: Base-Base interactions energy: -257.748 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.564 local terms energy: -110.465100 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -315.204530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.204530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.204530 (E_RNA) where: Base-Base interactions energy: -213.544 where: short stacking energy: -99.381 Base-Backbone interact. energy: -0.393 local terms energy: -101.267082 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -308.989886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.989886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.989886 (E_RNA) where: Base-Base interactions energy: -208.520 where: short stacking energy: -87.608 Base-Backbone interact. energy: -0.451 local terms energy: -100.019158 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -272.400410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.400410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.400410 (E_RNA) where: Base-Base interactions energy: -188.175 where: short stacking energy: -77.047 Base-Backbone interact. energy: -0.350 local terms energy: -83.874562 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -243.008595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008595 (E_RNA) where: Base-Base interactions energy: -157.252 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.049 local terms energy: -85.707679 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -242.067260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.067260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.067260 (E_RNA) where: Base-Base interactions energy: -155.831 where: short stacking energy: -76.203 Base-Backbone interact. energy: 0.174 local terms energy: -86.410048 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -14.746 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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -151.349629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.349629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.349629 (E_RNA) where: Base-Base interactions energy: -72.983 where: short stacking energy: -46.637 Base-Backbone interact. energy: -0.088 local terms energy: -78.279105 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -122.169204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.169204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.169204 (E_RNA) where: Base-Base interactions energy: -59.562 where: short stacking energy: -37.059 Base-Backbone interact. energy: -0.493 local terms energy: -62.114416 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -150.929852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.929852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.929852 (E_RNA) where: Base-Base interactions energy: -84.505 where: short stacking energy: -56.455 Base-Backbone interact. energy: -0.050 local terms energy: -66.374807 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -7.760 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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -99.322361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.322361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.322361 (E_RNA) where: Base-Base interactions energy: -36.966 where: short stacking energy: -36.966 Base-Backbone interact. energy: -0.241 local terms energy: -62.116228 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: 2.375 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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -373.837842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.837842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.837842 (E_RNA) where: Base-Base interactions energy: -267.907 where: short stacking energy: -105.111 Base-Backbone interact. energy: -0.212 local terms energy: -105.718202 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -30.014 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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -300.280209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.280209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.280209 (E_RNA) where: Base-Base interactions energy: -201.759 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.826 local terms energy: -97.695321 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -22.866 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: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -300.209725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.209725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.209725 (E_RNA) where: Base-Base interactions energy: -207.711 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.460 local terms energy: -92.038424 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -22.332 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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -254.211351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.211351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.211351 (E_RNA) where: Base-Base interactions energy: -165.517 where: short stacking energy: -68.919 Base-Backbone interact. energy: -0.320 local terms energy: -88.374073 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -13.216 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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -259.900107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.900107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.900107 (E_RNA) where: Base-Base interactions energy: -167.722 where: short stacking energy: -80.862 Base-Backbone interact. energy: 0.864 local terms energy: -93.041588 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -259.085760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.085760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.085760 (E_RNA) where: Base-Base interactions energy: -165.945 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.599 local terms energy: -92.541913 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.437 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: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -163.461244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.461244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.461244 (E_RNA) where: Base-Base interactions energy: -90.688 where: short stacking energy: -45.450 Base-Backbone interact. energy: -0.243 local terms energy: -72.530768 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -161.266211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.266211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.266211 (E_RNA) where: Base-Base interactions energy: -83.093 where: short stacking energy: -54.531 Base-Backbone interact. energy: -0.100 local terms energy: -78.073565 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -4.946 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -129.343041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.343041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.343041 (E_RNA) where: Base-Base interactions energy: -63.889 where: short stacking energy: -35.650 Base-Backbone interact. energy: -0.195 local terms energy: -65.258571 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -104.581489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.581489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.581489 (E_RNA) where: Base-Base interactions energy: -38.546 where: short stacking energy: -35.520 Base-Backbone interact. energy: -0.346 local terms energy: -65.689423 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -369.883951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.883951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.883951 (E_RNA) where: Base-Base interactions energy: -257.245 where: short stacking energy: -97.074 Base-Backbone interact. energy: -1.066 local terms energy: -111.572867 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -28.471 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -333.277721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.277721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.277721 (E_RNA) where: Base-Base interactions energy: -225.564 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.404 local terms energy: -107.309991 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -23.781 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -292.597156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.597156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.597156 (E_RNA) where: Base-Base interactions energy: -192.103 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.216 local terms energy: -100.278548 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -268.907315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.907315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.907315 (E_RNA) where: Base-Base interactions energy: -173.001 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.409 local terms energy: -95.497082 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -283.537453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.537453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.537453 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -69.135 Base-Backbone interact. energy: -1.544 local terms energy: -95.680826 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -257.380368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.380368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.380368 (E_RNA) where: Base-Base interactions energy: -175.877 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.017 local terms energy: -81.486348 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -24.556 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -184.702600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.702600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.702600 (E_RNA) where: Base-Base interactions energy: -100.622 where: short stacking energy: -60.770 Base-Backbone interact. energy: 0.036 local terms energy: -84.116966 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -14.922 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -173.648179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.648179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.648179 (E_RNA) where: Base-Base interactions energy: -94.466 where: short stacking energy: -50.218 Base-Backbone interact. energy: -1.005 local terms energy: -78.177351 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -118.442255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.442255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.442255 (E_RNA) where: Base-Base interactions energy: -50.214 where: short stacking energy: -45.465 Base-Backbone interact. energy: -0.257 local terms energy: -67.971113 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -115.794380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.794380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.794380 (E_RNA) where: Base-Base interactions energy: -41.578 where: short stacking energy: -41.578 Base-Backbone interact. energy: -0.225 local terms energy: -73.991017 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -372.510707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.510707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.510707 (E_RNA) where: Base-Base interactions energy: -264.082 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.447 local terms energy: -107.981957 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -349.635662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.635662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.635662 (E_RNA) where: Base-Base interactions energy: -247.465 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.483 local terms energy: -101.687439 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -27.787 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: 36 Temperature: 1.000000 Total energy: -294.127044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.127044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.127044 (E_RNA) where: Base-Base interactions energy: -200.751 where: short stacking energy: -80.637 Base-Backbone interact. energy: -1.518 local terms energy: -91.858327 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -279.707362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.707362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.707362 (E_RNA) where: Base-Base interactions energy: -172.940 where: short stacking energy: -91.077 Base-Backbone interact. energy: -0.184 local terms energy: -106.583341 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -26.042 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -265.032906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.032906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.032906 (E_RNA) where: Base-Base interactions energy: -157.366 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.831 local terms energy: -106.836388 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -263.415341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.415341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.415341 (E_RNA) where: Base-Base interactions energy: -181.001 where: short stacking energy: -71.211 Base-Backbone interact. energy: 0.098 local terms energy: -82.512316 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -183.986192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.986192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.986192 (E_RNA) where: Base-Base interactions energy: -91.935 where: short stacking energy: -51.598 Base-Backbone interact. energy: -0.242 local terms energy: -91.809518 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -145.678319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.678319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.678319 (E_RNA) where: Base-Base interactions energy: -59.361 where: short stacking energy: -49.655 Base-Backbone interact. energy: -0.179 local terms energy: -86.138471 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -126.827703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.827703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.827703 (E_RNA) where: Base-Base interactions energy: -54.792 where: short stacking energy: -54.792 Base-Backbone interact. energy: -0.032 local terms energy: -72.004209 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -12.165 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -107.362239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.362239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.362239 (E_RNA) where: Base-Base interactions energy: -49.401 where: short stacking energy: -29.488 Base-Backbone interact. energy: 1.637 local terms energy: -59.598369 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: 5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -370.925043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.925043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.925043 (E_RNA) where: Base-Base interactions energy: -254.375 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.192 local terms energy: -116.357380 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -351.322464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.322464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.322464 (E_RNA) where: Base-Base interactions energy: -236.640 where: short stacking energy: -98.070 Base-Backbone interact. energy: -1.081 local terms energy: -113.601310 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -25.289 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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -296.573357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.573357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.573357 (E_RNA) where: Base-Base interactions energy: -197.703 where: short stacking energy: -78.421 Base-Backbone interact. energy: -0.103 local terms energy: -98.767392 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -23.380 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: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -265.478420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.478420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.478420 (E_RNA) where: Base-Base interactions energy: -175.745 where: short stacking energy: -81.267 Base-Backbone interact. energy: 0.718 local terms energy: -90.451903 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -258.410553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.410553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.410553 (E_RNA) where: Base-Base interactions energy: -162.369 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.566 local terms energy: -95.475127 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -268.324452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.324452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.324452 (E_RNA) where: Base-Base interactions energy: -182.241 where: short stacking energy: -64.101 Base-Backbone interact. energy: -1.462 local terms energy: -84.621791 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -176.194895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.194895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.194895 (E_RNA) where: Base-Base interactions energy: -99.204 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.049 local terms energy: -76.941735 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -10.273 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -123.572821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.572821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.572821 (E_RNA) where: Base-Base interactions energy: -43.917 where: short stacking energy: -41.915 Base-Backbone interact. energy: 0.400 local terms energy: -80.056278 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -131.071912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.071912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.071912 (E_RNA) where: Base-Base interactions energy: -58.547 where: short stacking energy: -48.463 Base-Backbone interact. energy: -0.230 local terms energy: -72.295083 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -7.872 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -97.385377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.385377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.385377 (E_RNA) where: Base-Base interactions energy: -30.381 where: short stacking energy: -22.572 Base-Backbone interact. energy: 0.943 local terms energy: -67.947734 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -367.495815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.495815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.495815 (E_RNA) where: Base-Base interactions energy: -260.605 where: short stacking energy: -101.643 Base-Backbone interact. energy: -1.130 local terms energy: -105.760858 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -342.453233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.453233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.453233 (E_RNA) where: Base-Base interactions energy: -235.974 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.289 local terms energy: -106.190885 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -294.105512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.105512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.105512 (E_RNA) where: Base-Base interactions energy: -201.140 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.323 local terms energy: -92.641604 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -283.749389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.749389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.749389 (E_RNA) where: Base-Base interactions energy: -184.290 where: short stacking energy: -91.535 Base-Backbone interact. energy: 1.536 local terms energy: -100.995061 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -263.879532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.879532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.879532 (E_RNA) where: Base-Base interactions energy: -166.140 where: short stacking energy: -85.694 Base-Backbone interact. energy: -0.398 local terms energy: -97.341317 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -249.546244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.546244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.546244 (E_RNA) where: Base-Base interactions energy: -162.893 where: short stacking energy: -75.823 Base-Backbone interact. energy: -0.322 local terms energy: -86.331839 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -11.804 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: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -184.601589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.601589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.601589 (E_RNA) where: Base-Base interactions energy: -109.936 where: short stacking energy: -59.091 Base-Backbone interact. energy: -0.008 local terms energy: -74.657578 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -163.079338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.079338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.079338 (E_RNA) where: Base-Base interactions energy: -76.881 where: short stacking energy: -48.714 Base-Backbone interact. energy: -0.463 local terms energy: -85.735212 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -143.050187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.050187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.050187 (E_RNA) where: Base-Base interactions energy: -78.061 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.556 local terms energy: -64.433834 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -104.342689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.342689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.342689 (E_RNA) where: Base-Base interactions energy: -36.186 where: short stacking energy: -36.062 Base-Backbone interact. energy: -0.286 local terms energy: -67.871047 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -374.887631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.887631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.887631 (E_RNA) where: Base-Base interactions energy: -260.857 where: short stacking energy: -103.848 Base-Backbone interact. energy: -0.542 local terms energy: -113.488802 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -338.174279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.174279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.174279 (E_RNA) where: Base-Base interactions energy: -226.667 where: short stacking energy: -103.082 Base-Backbone interact. energy: -0.596 local terms energy: -110.911771 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -293.569530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.569530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.569530 (E_RNA) where: Base-Base interactions energy: -191.364 where: short stacking energy: -80.573 Base-Backbone interact. energy: -0.341 local terms energy: -101.864628 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -303.418712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.418712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.418712 (E_RNA) where: Base-Base interactions energy: -212.433 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.359 local terms energy: -90.626215 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -23.963 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: 39 Temperature: 1.100000 Total energy: -270.746129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.746129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.746129 (E_RNA) where: Base-Base interactions energy: -161.500 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.096 local terms energy: -109.149917 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -259.720308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.720308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.720308 (E_RNA) where: Base-Base interactions energy: -172.395 where: short stacking energy: -73.834 Base-Backbone interact. energy: 2.166 local terms energy: -89.492056 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -179.454937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.454937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.454937 (E_RNA) where: Base-Base interactions energy: -91.523 where: short stacking energy: -41.545 Base-Backbone interact. energy: -0.520 local terms energy: -87.412164 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -209.017273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.017273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.017273 (E_RNA) where: Base-Base interactions energy: -125.228 where: short stacking energy: -60.453 Base-Backbone interact. energy: 1.216 local terms energy: -85.005320 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -139.850520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.850520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.850520 (E_RNA) where: Base-Base interactions energy: -88.197 where: short stacking energy: -40.353 Base-Backbone interact. energy: 1.652 local terms energy: -53.305595 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -9.327 flat angles P-C4'-P energy: -10.359 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -140.740202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.740202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.740202 (E_RNA) where: Base-Base interactions energy: -79.333 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.222 local terms energy: -61.184605 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -350.010685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.010685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.010685 (E_RNA) where: Base-Base interactions energy: -238.270 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.092 local terms energy: -111.648984 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -30.377 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -365.496294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.496294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.496294 (E_RNA) where: Base-Base interactions energy: -260.737 where: short stacking energy: -95.951 Base-Backbone interact. energy: -0.738 local terms energy: -104.021923 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -14.584 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -317.083896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.083896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.083896 (E_RNA) where: Base-Base interactions energy: -220.741 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.029 local terms energy: -96.313772 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -25.476 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -286.132598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.132598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.132598 (E_RNA) where: Base-Base interactions energy: -187.022 where: short stacking energy: -83.155 Base-Backbone interact. energy: -0.400 local terms energy: -98.710224 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -289.033389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.033389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.033389 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -75.971 Base-Backbone interact. energy: 0.935 local terms energy: -95.342961 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -256.807937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.807937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.807937 (E_RNA) where: Base-Base interactions energy: -174.116 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.104 local terms energy: -82.588120 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -197.711336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.711336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.711336 (E_RNA) where: Base-Base interactions energy: -115.681 where: short stacking energy: -67.211 Base-Backbone interact. energy: -0.071 local terms energy: -81.958920 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -186.040736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.040736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.040736 (E_RNA) where: Base-Base interactions energy: -107.058 where: short stacking energy: -59.371 Base-Backbone interact. energy: -1.970 local terms energy: -77.013164 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -13.224 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -105.384701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.384701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.384701 (E_RNA) where: Base-Base interactions energy: -36.815 where: short stacking energy: -35.397 Base-Backbone interact. energy: -0.313 local terms energy: -68.256746 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -108.814920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.814920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.814920 (E_RNA) where: Base-Base interactions energy: -39.401 where: short stacking energy: -37.908 Base-Backbone interact. energy: -0.128 local terms energy: -69.285818 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -345.623808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.623808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.623808 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -100.975 Base-Backbone interact. energy: -0.430 local terms energy: -107.273182 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -368.804643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.804643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.804643 (E_RNA) where: Base-Base interactions energy: -263.619 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.068 local terms energy: -105.117480 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -321.106815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.106815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.106815 (E_RNA) where: Base-Base interactions energy: -206.170 where: short stacking energy: -97.581 Base-Backbone interact. energy: -1.630 local terms energy: -113.307393 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -263.030517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.030517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.030517 (E_RNA) where: Base-Base interactions energy: -178.749 where: short stacking energy: -58.042 Base-Backbone interact. energy: 0.919 local terms energy: -85.200387 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.967 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -256.129829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.129829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.129829 (E_RNA) where: Base-Base interactions energy: -164.055 where: short stacking energy: -76.968 Base-Backbone interact. energy: -2.456 local terms energy: -89.619071 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -19.753 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -265.635390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.635390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.635390 (E_RNA) where: Base-Base interactions energy: -175.522 where: short stacking energy: -76.780 Base-Backbone interact. energy: -0.446 local terms energy: -89.666944 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -19.720 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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -213.794270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.794270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.794270 (E_RNA) where: Base-Base interactions energy: -128.059 where: short stacking energy: -63.877 Base-Backbone interact. energy: -0.157 local terms energy: -85.578347 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -194.259252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.259252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.259252 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -55.438 Base-Backbone interact. energy: -0.066 local terms energy: -81.947789 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -7.720 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -109.358858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.358858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.358858 (E_RNA) where: Base-Base interactions energy: -47.708 where: short stacking energy: -42.525 Base-Backbone interact. energy: -0.201 local terms energy: -61.449485 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -0.021 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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -108.293239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.293239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.293239 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -41.383 Base-Backbone interact. energy: 1.269 local terms energy: -68.179877 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -3.791 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -370.379645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.379645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.379645 (E_RNA) where: Base-Base interactions energy: -259.346 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.611 local terms energy: -110.422140 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -339.081812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.081812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.081812 (E_RNA) where: Base-Base interactions energy: -223.499 where: short stacking energy: -106.977 Base-Backbone interact. energy: -1.878 local terms energy: -113.703929 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -318.003180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.003180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.003180 (E_RNA) where: Base-Base interactions energy: -217.696 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.029 local terms energy: -100.278100 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -269.300012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.300012 (E_RNA) where: Base-Base interactions energy: -178.017 where: short stacking energy: -74.029 Base-Backbone interact. energy: -0.047 local terms energy: -91.235690 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -264.065183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.065183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.065183 (E_RNA) where: Base-Base interactions energy: -164.843 where: short stacking energy: -77.984 Base-Backbone interact. energy: -0.193 local terms energy: -99.028776 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -22.246 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -229.441089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.441089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.441089 (E_RNA) where: Base-Base interactions energy: -153.750 where: short stacking energy: -60.373 Base-Backbone interact. energy: -0.429 local terms energy: -75.262749 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -10.404 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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -202.829249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.829249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.829249 (E_RNA) where: Base-Base interactions energy: -117.533 where: short stacking energy: -60.453 Base-Backbone interact. energy: -0.302 local terms energy: -84.994228 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -194.300985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.300985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.300985 (E_RNA) where: Base-Base interactions energy: -112.818 where: short stacking energy: -65.187 Base-Backbone interact. energy: -0.484 local terms energy: -80.999528 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -107.126615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.126615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.126615 (E_RNA) where: Base-Base interactions energy: -40.991 where: short stacking energy: -37.588 Base-Backbone interact. energy: -0.053 local terms energy: -66.082555 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -122.363876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.363876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.363876 (E_RNA) where: Base-Base interactions energy: -66.637 where: short stacking energy: -41.266 Base-Backbone interact. energy: 1.856 local terms energy: -57.582977 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -3.382 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -375.942722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.942722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.942722 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.794 local terms energy: -110.017103 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -330.110482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.110482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.110482 (E_RNA) where: Base-Base interactions energy: -218.021 where: short stacking energy: -95.081 Base-Backbone interact. energy: -1.384 local terms energy: -110.705447 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -315.513570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.513570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.513570 (E_RNA) where: Base-Base interactions energy: -214.230 where: short stacking energy: -93.015 Base-Backbone interact. energy: -1.630 local terms energy: -99.653701 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -287.578432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.578432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.578432 (E_RNA) where: Base-Base interactions energy: -197.823 where: short stacking energy: -72.357 Base-Backbone interact. energy: -0.634 local terms energy: -89.120694 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -267.555932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.555932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.555932 (E_RNA) where: Base-Base interactions energy: -174.505 where: short stacking energy: -76.883 Base-Backbone interact. energy: -0.238 local terms energy: -92.812958 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -207.134502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.134502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.134502 (E_RNA) where: Base-Base interactions energy: -126.575 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.347 local terms energy: -80.212827 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -201.769475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.769475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.769475 (E_RNA) where: Base-Base interactions energy: -117.043 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.224 local terms energy: -84.503191 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -12.099 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -118.623747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.623747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.623747 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -41.887 Base-Backbone interact. energy: 0.168 local terms energy: -75.090371 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -160.212963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.212963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.212963 (E_RNA) where: Base-Base interactions energy: -81.880 where: short stacking energy: -43.732 Base-Backbone interact. energy: -0.232 local terms energy: -78.101340 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -8.814 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: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -104.693440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.693440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.693440 (E_RNA) where: Base-Base interactions energy: -34.362 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.373 local terms energy: -69.958591 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -378.526142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.526142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.526142 (E_RNA) where: Base-Base interactions energy: -268.051 where: short stacking energy: -102.423 Base-Backbone interact. energy: -0.078 local terms energy: -110.397025 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -349.158466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.158466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.158466 (E_RNA) where: Base-Base interactions energy: -230.844 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.514 local terms energy: -117.800245 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -18.995 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: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -294.611097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.611097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.611097 (E_RNA) where: Base-Base interactions energy: -196.399 where: short stacking energy: -83.933 Base-Backbone interact. energy: -2.483 local terms energy: -95.729614 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -298.212508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.212508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.212508 (E_RNA) where: Base-Base interactions energy: -204.656 where: short stacking energy: -82.702 Base-Backbone interact. energy: 0.015 local terms energy: -93.570948 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -278.934950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.934950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.934950 (E_RNA) where: Base-Base interactions energy: -185.510 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.321 local terms energy: -93.104031 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -23.623 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -217.245321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.245321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.245321 (E_RNA) where: Base-Base interactions energy: -144.044 where: short stacking energy: -81.086 Base-Backbone interact. energy: 0.588 local terms energy: -73.789451 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -119.306254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.306254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.306254 (E_RNA) where: Base-Base interactions energy: -55.272 where: short stacking energy: -43.141 Base-Backbone interact. energy: 0.250 local terms energy: -64.283958 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -178.586402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.586402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.586402 (E_RNA) where: Base-Base interactions energy: -100.846 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.662 local terms energy: -77.078155 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -118.283395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.283395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.283395 (E_RNA) where: Base-Base interactions energy: -45.445 where: short stacking energy: -28.744 Base-Backbone interact. energy: 2.314 local terms energy: -75.153110 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -130.053427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.053427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.053427 (E_RNA) where: Base-Base interactions energy: -56.821 where: short stacking energy: -34.478 Base-Backbone interact. energy: -0.156 local terms energy: -73.076636 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -1.205 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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -368.297843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.297843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.297843 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -103.986 Base-Backbone interact. energy: -0.460 local terms energy: -102.611691 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -300.303258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.303258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.303258 (E_RNA) where: Base-Base interactions energy: -196.813 where: short stacking energy: -86.531 Base-Backbone interact. energy: -2.635 local terms energy: -100.855096 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -331.137207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.137207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.137207 (E_RNA) where: Base-Base interactions energy: -226.687 where: short stacking energy: -107.837 Base-Backbone interact. energy: -0.127 local terms energy: -104.323494 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -17.715 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: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -289.694318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.694318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694318 (E_RNA) where: Base-Base interactions energy: -194.795 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.504 local terms energy: -94.395130 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -14.708 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -296.621825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.621825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.621825 (E_RNA) where: Base-Base interactions energy: -200.411 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.076 local terms energy: -96.134998 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -213.111590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.111590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.111590 (E_RNA) where: Base-Base interactions energy: -119.312 where: short stacking energy: -64.732 Base-Backbone interact. energy: -1.954 local terms energy: -91.845666 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -17.778 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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -138.791748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.791748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.791748 (E_RNA) where: Base-Base interactions energy: -55.654 where: short stacking energy: -55.430 Base-Backbone interact. energy: -0.738 local terms energy: -82.399579 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -9.689 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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -126.996514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.996514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.996514 (E_RNA) where: Base-Base interactions energy: -45.698 where: short stacking energy: -45.583 Base-Backbone interact. energy: -0.024 local terms energy: -81.274459 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -130.101620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.101620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.101620 (E_RNA) where: Base-Base interactions energy: -76.159 where: short stacking energy: -38.535 Base-Backbone interact. energy: -0.286 local terms energy: -53.655885 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -1.167 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -148.985252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.985252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.985252 (E_RNA) where: Base-Base interactions energy: -76.218 where: short stacking energy: -40.040 Base-Backbone interact. energy: -0.619 local terms energy: -72.148094 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -366.682562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.682562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.682562 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.847 local terms energy: -104.868464 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -28.358 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -302.811491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.811491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.811491 (E_RNA) where: Base-Base interactions energy: -212.887 where: short stacking energy: -85.564 Base-Backbone interact. energy: -1.873 local terms energy: -88.051751 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -14.663 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: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -342.187498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.187498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.187498 (E_RNA) where: Base-Base interactions energy: -241.946 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.105 local terms energy: -100.136923 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -24.383 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -305.921203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.921203 (E_RNA) where: Base-Base interactions energy: -207.557 where: short stacking energy: -84.498 Base-Backbone interact. energy: -0.309 local terms energy: -98.055023 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -236.283704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.283704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.283704 (E_RNA) where: Base-Base interactions energy: -144.527 where: short stacking energy: -83.252 Base-Backbone interact. energy: -0.124 local terms energy: -91.632709 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -20.683 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -295.588764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.588764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.588764 (E_RNA) where: Base-Base interactions energy: -204.999 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.421 local terms energy: -90.169397 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -21.872 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -127.850796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.850796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.850796 (E_RNA) where: Base-Base interactions energy: -56.039 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.810 local terms energy: -71.001429 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -14.598 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: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -153.950385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.950385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.950385 (E_RNA) where: Base-Base interactions energy: -85.745 where: short stacking energy: -38.197 Base-Backbone interact. energy: -0.159 local terms energy: -68.045785 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -113.998776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.998776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.998776 (E_RNA) where: Base-Base interactions energy: -46.074 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.300 local terms energy: -67.624276 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -120.975220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.975220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975220 (E_RNA) where: Base-Base interactions energy: -49.033 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.177 local terms energy: -71.765225 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -365.986049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.986049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.986049 (E_RNA) where: Base-Base interactions energy: -254.682 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.647 local terms energy: -110.657193 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -342.721685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.721685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.721685 (E_RNA) where: Base-Base interactions energy: -246.913 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.580 local terms energy: -95.228129 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -296.625692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.625692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.625692 (E_RNA) where: Base-Base interactions energy: -199.411 where: short stacking energy: -87.962 Base-Backbone interact. energy: -1.611 local terms energy: -95.603231 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -325.917096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.917096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.917096 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -97.946 Base-Backbone interact. energy: -0.086 local terms energy: -103.929619 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -236.157922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.157922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.157922 (E_RNA) where: Base-Base interactions energy: -138.637 where: short stacking energy: -78.997 Base-Backbone interact. energy: -0.252 local terms energy: -97.269227 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -286.341289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.341289 (E_RNA) where: Base-Base interactions energy: -196.889 where: short stacking energy: -80.106 Base-Backbone interact. energy: 0.452 local terms energy: -89.904846 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -140.522647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.522647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.522647 (E_RNA) where: Base-Base interactions energy: -72.204 where: short stacking energy: -53.210 Base-Backbone interact. energy: 2.853 local terms energy: -71.171250 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -178.069948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.069948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.069948 (E_RNA) where: Base-Base interactions energy: -105.528 where: short stacking energy: -71.669 Base-Backbone interact. energy: 0.448 local terms energy: -72.990321 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -114.102340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.102340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.102340 (E_RNA) where: Base-Base interactions energy: -42.875 where: short stacking energy: -34.178 Base-Backbone interact. energy: 0.088 local terms energy: -71.315183 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -100.311861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.311861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.311861 (E_RNA) where: Base-Base interactions energy: -32.332 where: short stacking energy: -29.926 Base-Backbone interact. energy: -0.167 local terms energy: -67.813591 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -341.622455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.622455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.622455 (E_RNA) where: Base-Base interactions energy: -239.709 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.515 local terms energy: -101.398691 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -23.601 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -370.605773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.605773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.605773 (E_RNA) where: Base-Base interactions energy: -262.560 where: short stacking energy: -102.062 Base-Backbone interact. energy: -0.670 local terms energy: -107.375872 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -329.799306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.799306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.799306 (E_RNA) where: Base-Base interactions energy: -220.815 where: short stacking energy: -100.270 Base-Backbone interact. energy: -0.101 local terms energy: -108.883948 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -300.031154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.031154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.031154 (E_RNA) where: Base-Base interactions energy: -205.212 where: short stacking energy: -76.798 Base-Backbone interact. energy: -0.237 local terms energy: -94.581845 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -293.395383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.395383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.395383 (E_RNA) where: Base-Base interactions energy: -203.530 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.095 local terms energy: -89.769939 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -209.604515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.604515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.604515 (E_RNA) where: Base-Base interactions energy: -126.944 where: short stacking energy: -60.653 Base-Backbone interact. energy: -0.138 local terms energy: -82.522853 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -11.671 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: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -175.556988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.556988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.556988 (E_RNA) where: Base-Base interactions energy: -89.892 where: short stacking energy: -58.832 Base-Backbone interact. energy: -0.046 local terms energy: -85.619305 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -8.618 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -138.200462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.200462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.200462 (E_RNA) where: Base-Base interactions energy: -67.739 where: short stacking energy: -59.912 Base-Backbone interact. energy: -0.191 local terms energy: -70.269545 where: bonds (distance) C4'-P energy: -7.975 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -145.641014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.641014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.641014 (E_RNA) where: Base-Base interactions energy: -58.672 where: short stacking energy: -52.362 Base-Backbone interact. energy: 0.371 local terms energy: -87.339874 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -8.827 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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -103.713745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.713745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.713745 (E_RNA) where: Base-Base interactions energy: -36.845 where: short stacking energy: -36.461 Base-Backbone interact. energy: -0.178 local terms energy: -66.690421 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -343.285006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.285006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.285006 (E_RNA) where: Base-Base interactions energy: -236.137 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.605 local terms energy: -106.542829 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -341.077110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.077110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.077110 (E_RNA) where: Base-Base interactions energy: -225.600 where: short stacking energy: -104.179 Base-Backbone interact. energy: -0.021 local terms energy: -115.456733 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -31.162 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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -355.294384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.294384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.294384 (E_RNA) where: Base-Base interactions energy: -256.922 where: short stacking energy: -102.793 Base-Backbone interact. energy: 0.268 local terms energy: -98.640624 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -11.608 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: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -308.044536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.044536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.044536 (E_RNA) where: Base-Base interactions energy: -206.979 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.124 local terms energy: -100.941574 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -275.488366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.488366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.488366 (E_RNA) where: Base-Base interactions energy: -178.783 where: short stacking energy: -73.093 Base-Backbone interact. energy: -0.280 local terms energy: -96.426217 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -13.034 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -173.147024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.147024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.147024 (E_RNA) where: Base-Base interactions energy: -88.466 where: short stacking energy: -58.663 Base-Backbone interact. energy: -0.188 local terms energy: -84.492848 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -220.704957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.704957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.704957 (E_RNA) where: Base-Base interactions energy: -127.879 where: short stacking energy: -67.314 Base-Backbone interact. energy: -0.039 local terms energy: -92.787503 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -150.797852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.797852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.797852 (E_RNA) where: Base-Base interactions energy: -81.651 where: short stacking energy: -56.929 Base-Backbone interact. energy: -0.218 local terms energy: -68.929002 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -135.720742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.720742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.720742 (E_RNA) where: Base-Base interactions energy: -74.690 where: short stacking energy: -44.892 Base-Backbone interact. energy: -0.100 local terms energy: -60.930799 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -2.809 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: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -104.795003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.795003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.795003 (E_RNA) where: Base-Base interactions energy: -45.114 where: short stacking energy: -28.676 Base-Backbone interact. energy: 0.876 local terms energy: -60.556905 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: 3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -333.480909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.480909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.480909 (E_RNA) where: Base-Base interactions energy: -227.698 where: short stacking energy: -100.834 Base-Backbone interact. energy: -0.674 local terms energy: -105.109079 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -333.335581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.335581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.335581 (E_RNA) where: Base-Base interactions energy: -231.841 where: short stacking energy: -97.818 Base-Backbone interact. energy: -0.211 local terms energy: -101.283865 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -16.678 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -365.966871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.966871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.966871 (E_RNA) where: Base-Base interactions energy: -258.651 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.918 local terms energy: -106.397980 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -28.347 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: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -322.075086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.075086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.075086 (E_RNA) where: Base-Base interactions energy: -216.211 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.103 local terms energy: -105.761348 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -23.986 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -268.152121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.152121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.152121 (E_RNA) where: Base-Base interactions energy: -184.428 where: short stacking energy: -73.603 Base-Backbone interact. energy: -0.044 local terms energy: -83.680530 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -15.998 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -171.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.752959 (E_RNA) where: Base-Base interactions energy: -83.429 where: short stacking energy: -45.228 Base-Backbone interact. energy: -0.086 local terms energy: -88.238178 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -211.571732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.571732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.571732 (E_RNA) where: Base-Base interactions energy: -128.786 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.410 local terms energy: -82.376060 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -15.463 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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -160.529105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.529105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.529105 (E_RNA) where: Base-Base interactions energy: -70.985 where: short stacking energy: -37.245 Base-Backbone interact. energy: -1.721 local terms energy: -87.823519 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -133.342498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.342498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.342498 (E_RNA) where: Base-Base interactions energy: -45.189 where: short stacking energy: -45.189 Base-Backbone interact. energy: -0.427 local terms energy: -87.726794 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -8.276 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: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -121.557685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.557685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.557685 (E_RNA) where: Base-Base interactions energy: -72.122 where: short stacking energy: -34.021 Base-Backbone interact. energy: 1.382 local terms energy: -50.817651 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -2.925 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -337.841409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.841409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.841409 (E_RNA) where: Base-Base interactions energy: -224.537 where: short stacking energy: -100.644 Base-Backbone interact. energy: -0.316 local terms energy: -112.988502 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -372.709274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.709274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.709274 (E_RNA) where: Base-Base interactions energy: -261.963 where: short stacking energy: -101.561 Base-Backbone interact. energy: -0.786 local terms energy: -109.959446 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.011 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: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -325.139905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.139905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.139905 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -87.498 Base-Backbone interact. energy: -1.449 local terms energy: -98.555384 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -22.794 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -267.870196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.870196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.870196 (E_RNA) where: Base-Base interactions energy: -178.974 where: short stacking energy: -81.025 Base-Backbone interact. energy: 0.152 local terms energy: -89.048420 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -19.467 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: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -316.558575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.558575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.558575 (E_RNA) where: Base-Base interactions energy: -233.422 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.608 local terms energy: -82.528890 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -10.182 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -220.642365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.642365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.642365 (E_RNA) where: Base-Base interactions energy: -127.348 where: short stacking energy: -68.451 Base-Backbone interact. energy: 0.493 local terms energy: -93.787674 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -179.367171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.367171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.367171 (E_RNA) where: Base-Base interactions energy: -90.219 where: short stacking energy: -46.649 Base-Backbone interact. energy: -0.178 local terms energy: -88.970288 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -150.972767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.972767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.972767 (E_RNA) where: Base-Base interactions energy: -72.972 where: short stacking energy: -48.863 Base-Backbone interact. energy: -0.200 local terms energy: -77.800429 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -120.409356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.409356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.409356 (E_RNA) where: Base-Base interactions energy: -41.620 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.128 local terms energy: -78.661340 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -115.903971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.903971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.903971 (E_RNA) where: Base-Base interactions energy: -51.844 where: short stacking energy: -29.051 Base-Backbone interact. energy: -0.325 local terms energy: -63.735008 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: 2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -370.296700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.296700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.296700 (E_RNA) where: Base-Base interactions energy: -257.431 where: short stacking energy: -96.225 Base-Backbone interact. energy: -0.649 local terms energy: -112.216257 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.247 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: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -333.453338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.453338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.453338 (E_RNA) where: Base-Base interactions energy: -230.485 where: short stacking energy: -99.366 Base-Backbone interact. energy: -0.048 local terms energy: -102.920299 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -24.867 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -335.899233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.899233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.899233 (E_RNA) where: Base-Base interactions energy: -233.076 where: short stacking energy: -99.206 Base-Backbone interact. energy: -1.115 local terms energy: -101.708348 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -268.716565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.716565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.716565 (E_RNA) where: Base-Base interactions energy: -170.576 where: short stacking energy: -82.537 Base-Backbone interact. energy: -0.079 local terms energy: -98.061087 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -19.030 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -319.209788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.209788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.209788 (E_RNA) where: Base-Base interactions energy: -231.653 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.351 local terms energy: -87.205930 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -20.157 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -218.191013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.191013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.191013 (E_RNA) where: Base-Base interactions energy: -133.565 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.215 local terms energy: -84.411383 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -195.459975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.459975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.459975 (E_RNA) where: Base-Base interactions energy: -122.021 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.144 local terms energy: -73.295228 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -11.437 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: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -165.193428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.193428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.193428 (E_RNA) where: Base-Base interactions energy: -97.495 where: short stacking energy: -45.495 Base-Backbone interact. energy: 1.333 local terms energy: -69.031703 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -185.331648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.331648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.331648 (E_RNA) where: Base-Base interactions energy: -115.238 where: short stacking energy: -68.935 Base-Backbone interact. energy: 1.170 local terms energy: -71.263688 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -106.794935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.794935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.794935 (E_RNA) where: Base-Base interactions energy: -49.517 where: short stacking energy: -30.651 Base-Backbone interact. energy: 0.108 local terms energy: -57.386180 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -3.438 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -367.492886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.492886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.492886 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -98.539 Base-Backbone interact. energy: 0.010 local terms energy: -107.271502 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -26.722 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: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -332.776819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.776819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.776819 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -94.179 Base-Backbone interact. energy: -1.671 local terms energy: -103.880040 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -327.903990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.903990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.903990 (E_RNA) where: Base-Base interactions energy: -224.081 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.491 local terms energy: -103.332495 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -26.987 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -314.398821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.398821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.398821 (E_RNA) where: Base-Base interactions energy: -218.388 where: short stacking energy: -87.063 Base-Backbone interact. energy: -0.129 local terms energy: -95.882288 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -265.501676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.501676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.501676 (E_RNA) where: Base-Base interactions energy: -165.867 where: short stacking energy: -75.499 Base-Backbone interact. energy: -0.246 local terms energy: -99.389530 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -221.623747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.623747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.623747 (E_RNA) where: Base-Base interactions energy: -138.439 where: short stacking energy: -74.171 Base-Backbone interact. energy: -0.901 local terms energy: -82.283921 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -236.406316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.406316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.406316 (E_RNA) where: Base-Base interactions energy: -157.473 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.514 local terms energy: -78.419121 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -8.395 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -198.532372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.532372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.532372 (E_RNA) where: Base-Base interactions energy: -116.635 where: short stacking energy: -60.854 Base-Backbone interact. energy: -0.246 local terms energy: -81.651163 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -163.292740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.292740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.292740 (E_RNA) where: Base-Base interactions energy: -88.295 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.125 local terms energy: -74.873311 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -108.452935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.452935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.452935 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -39.332 Base-Backbone interact. energy: 1.125 local terms energy: -67.641608 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -370.908423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.908423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.908423 (E_RNA) where: Base-Base interactions energy: -260.828 where: short stacking energy: -100.217 Base-Backbone interact. energy: -1.039 local terms energy: -109.040549 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -335.092101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.092101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.092101 (E_RNA) where: Base-Base interactions energy: -225.320 where: short stacking energy: -100.245 Base-Backbone interact. energy: 0.037 local terms energy: -109.808494 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -25.427 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -327.704155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.704155 (E_RNA) where: Base-Base interactions energy: -222.933 where: short stacking energy: -89.832 Base-Backbone interact. energy: -0.348 local terms energy: -104.423097 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -25.146 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: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -322.240677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.240677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.240677 (E_RNA) where: Base-Base interactions energy: -218.853 where: short stacking energy: -97.565 Base-Backbone interact. energy: -0.108 local terms energy: -103.280003 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -224.522879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.522879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522879 (E_RNA) where: Base-Base interactions energy: -130.909 where: short stacking energy: -70.846 Base-Backbone interact. energy: 0.355 local terms energy: -93.969498 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -252.824585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.824585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.824585 (E_RNA) where: Base-Base interactions energy: -160.714 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.290 local terms energy: -91.820255 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -15.650 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -244.091151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.091151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.091151 (E_RNA) where: Base-Base interactions energy: -163.078 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.267 local terms energy: -80.746155 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -185.843274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.843274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.843274 (E_RNA) where: Base-Base interactions energy: -117.856 where: short stacking energy: -50.191 Base-Backbone interact. energy: -0.668 local terms energy: -67.319584 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -2.004 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -160.245348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.245348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.245348 (E_RNA) where: Base-Base interactions energy: -80.106 where: short stacking energy: -43.956 Base-Backbone interact. energy: -0.487 local terms energy: -79.652619 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -102.028428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.028428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.028428 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -32.375 Base-Backbone interact. energy: 0.659 local terms energy: -58.486968 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -373.659065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.659065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.659065 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.251 local terms energy: -107.461398 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -26.771 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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -324.921103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.921103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921103 (E_RNA) where: Base-Base interactions energy: -227.070 where: short stacking energy: -83.828 Base-Backbone interact. energy: -0.401 local terms energy: -97.450099 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -330.479630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.479630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.479630 (E_RNA) where: Base-Base interactions energy: -234.663 where: short stacking energy: -108.212 Base-Backbone interact. energy: -0.170 local terms energy: -95.646674 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -324.894553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.894553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.894553 (E_RNA) where: Base-Base interactions energy: -222.945 where: short stacking energy: -90.932 Base-Backbone interact. energy: -1.110 local terms energy: -100.839013 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -222.248133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.248133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.248133 (E_RNA) where: Base-Base interactions energy: -132.392 where: short stacking energy: -68.608 Base-Backbone interact. energy: -0.015 local terms energy: -89.841104 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -236.779296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.779296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.779296 (E_RNA) where: Base-Base interactions energy: -147.239 where: short stacking energy: -68.797 Base-Backbone interact. energy: -0.841 local terms energy: -88.699399 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -16.748 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -244.368816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.368816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.368816 (E_RNA) where: Base-Base interactions energy: -158.284 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.289 local terms energy: -85.796086 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -11.921 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -233.259136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.259136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.259136 (E_RNA) where: Base-Base interactions energy: -142.823 where: short stacking energy: -65.667 Base-Backbone interact. energy: -0.368 local terms energy: -90.068522 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -148.007913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.007913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.007913 (E_RNA) where: Base-Base interactions energy: -86.161 where: short stacking energy: -53.197 Base-Backbone interact. energy: -1.195 local terms energy: -60.652036 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -6.123 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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -114.073452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.073452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.073452 (E_RNA) where: Base-Base interactions energy: -50.280 where: short stacking energy: -44.246 Base-Backbone interact. energy: -1.234 local terms energy: -62.559810 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -376.712174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.712174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.712174 (E_RNA) where: Base-Base interactions energy: -270.140 where: short stacking energy: -106.360 Base-Backbone interact. energy: -0.538 local terms energy: -106.034207 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -27.957 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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -331.150424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.150424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.150424 (E_RNA) where: Base-Base interactions energy: -232.795 where: short stacking energy: -98.555 Base-Backbone interact. energy: 1.011 local terms energy: -99.366449 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -334.352926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.352926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.352926 (E_RNA) where: Base-Base interactions energy: -219.743 where: short stacking energy: -96.782 Base-Backbone interact. energy: -0.183 local terms energy: -114.427263 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -331.976280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.976280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.976280 (E_RNA) where: Base-Base interactions energy: -227.642 where: short stacking energy: -105.066 Base-Backbone interact. energy: -0.732 local terms energy: -103.602323 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -228.854655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.854655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.854655 (E_RNA) where: Base-Base interactions energy: -127.613 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.440 local terms energy: -100.801859 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -19.123 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -210.581010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.581010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.581010 (E_RNA) where: Base-Base interactions energy: -125.092 where: short stacking energy: -63.571 Base-Backbone interact. energy: -2.239 local terms energy: -83.249889 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -11.473 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -247.793948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.793948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.793948 (E_RNA) where: Base-Base interactions energy: -159.133 where: short stacking energy: -66.350 Base-Backbone interact. energy: -1.379 local terms energy: -87.281431 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -12.479 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -225.410897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.410897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.410897 (E_RNA) where: Base-Base interactions energy: -154.925 where: short stacking energy: -69.379 Base-Backbone interact. energy: 2.167 local terms energy: -72.652663 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -144.947875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.947875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.947875 (E_RNA) where: Base-Base interactions energy: -74.282 where: short stacking energy: -53.631 Base-Backbone interact. energy: -0.314 local terms energy: -70.351595 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -5.475 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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -142.973147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.973147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.973147 (E_RNA) where: Base-Base interactions energy: -71.509 where: short stacking energy: -47.293 Base-Backbone interact. energy: -0.362 local terms energy: -71.102361 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -373.091170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.091170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.091170 (E_RNA) where: Base-Base interactions energy: -257.844 where: short stacking energy: -104.185 Base-Backbone interact. energy: -0.446 local terms energy: -114.801752 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -336.739039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.739039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.739039 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -107.590 Base-Backbone interact. energy: -0.092 local terms energy: -107.946233 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -29.089 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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -333.034437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.034437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.034437 (E_RNA) where: Base-Base interactions energy: -235.659 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.258 local terms energy: -97.117982 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -324.800193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.800193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.800193 (E_RNA) where: Base-Base interactions energy: -215.312 where: short stacking energy: -100.729 Base-Backbone interact. energy: -0.701 local terms energy: -108.787701 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -26.354 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -257.465061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.465061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.465061 (E_RNA) where: Base-Base interactions energy: -174.374 where: short stacking energy: -74.945 Base-Backbone interact. energy: -0.194 local terms energy: -82.897608 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -235.057879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.057879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.057879 (E_RNA) where: Base-Base interactions energy: -146.797 where: short stacking energy: -71.749 Base-Backbone interact. energy: -0.795 local terms energy: -87.465882 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -203.861420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.861420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.861420 (E_RNA) where: Base-Base interactions energy: -119.275 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.424 local terms energy: -84.163291 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -165.511399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.511399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.511399 (E_RNA) where: Base-Base interactions energy: -98.463 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.196 local terms energy: -66.852232 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -2.439 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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -152.151412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.151412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.151412 (E_RNA) where: Base-Base interactions energy: -69.268 where: short stacking energy: -44.471 Base-Backbone interact. energy: -0.014 local terms energy: -82.868761 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -107.868196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.868196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.868196 (E_RNA) where: Base-Base interactions energy: -41.000 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.823 local terms energy: -66.044989 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -2.391 tors. eta vs tors. theta energy: 0.224 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: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -343.158148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.158148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.158148 (E_RNA) where: Base-Base interactions energy: -236.213 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.249 local terms energy: -106.696767 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -368.605639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.605639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.605639 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -100.544 Base-Backbone interact. energy: -0.649 local terms energy: -104.814630 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -335.211741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211741 (E_RNA) where: Base-Base interactions energy: -218.776 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.584 local terms energy: -115.851288 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -28.166 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -329.065904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.065904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.065904 (E_RNA) where: Base-Base interactions energy: -231.969 where: short stacking energy: -97.447 Base-Backbone interact. energy: 0.444 local terms energy: -97.541226 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -23.046 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -259.027795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.027795 (E_RNA) where: Base-Base interactions energy: -177.071 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.128 local terms energy: -81.828716 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -266.212658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.212658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.212658 (E_RNA) where: Base-Base interactions energy: -191.283 where: short stacking energy: -71.855 Base-Backbone interact. energy: -0.128 local terms energy: -74.801763 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -14.312 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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -212.201250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.201250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.201250 (E_RNA) where: Base-Base interactions energy: -132.099 where: short stacking energy: -72.206 Base-Backbone interact. energy: -0.648 local terms energy: -79.453982 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -143.429399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.429399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.429399 (E_RNA) where: Base-Base interactions energy: -64.677 where: short stacking energy: -43.849 Base-Backbone interact. energy: -0.035 local terms energy: -78.718238 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -163.582227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.582227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.582227 (E_RNA) where: Base-Base interactions energy: -92.082 where: short stacking energy: -51.913 Base-Backbone interact. energy: -0.995 local terms energy: -70.505001 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -121.515471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.515471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.515471 (E_RNA) where: Base-Base interactions energy: -49.453 where: short stacking energy: -34.252 Base-Backbone interact. energy: -0.389 local terms energy: -71.673720 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -339.912704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.912704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.912704 (E_RNA) where: Base-Base interactions energy: -229.746 where: short stacking energy: -101.596 Base-Backbone interact. energy: -0.098 local terms energy: -110.069032 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -344.807772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.807772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.807772 (E_RNA) where: Base-Base interactions energy: -233.705 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.648 local terms energy: -110.454299 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -356.874339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.874339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.874339 (E_RNA) where: Base-Base interactions energy: -251.716 where: short stacking energy: -98.174 Base-Backbone interact. energy: -0.863 local terms energy: -104.295315 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -316.494381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.494381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.494381 (E_RNA) where: Base-Base interactions energy: -219.089 where: short stacking energy: -94.462 Base-Backbone interact. energy: -1.413 local terms energy: -95.992010 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -23.146 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -267.431285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.431285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431285 (E_RNA) where: Base-Base interactions energy: -173.285 where: short stacking energy: -81.467 Base-Backbone interact. energy: 0.498 local terms energy: -94.644049 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -297.793905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.793905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.793905 (E_RNA) where: Base-Base interactions energy: -217.114 where: short stacking energy: -81.888 Base-Backbone interact. energy: -0.030 local terms energy: -80.649225 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -20.526 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -200.538757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.538757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.538757 (E_RNA) where: Base-Base interactions energy: -127.921 where: short stacking energy: -62.149 Base-Backbone interact. energy: -0.834 local terms energy: -71.783745 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -9.456 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: 59 Temperature: 1.250000 Total energy: -213.678662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.678662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.678662 (E_RNA) where: Base-Base interactions energy: -136.550 where: short stacking energy: -61.036 Base-Backbone interact. energy: -0.770 local terms energy: -76.359453 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -123.277589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.277589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.277589 (E_RNA) where: Base-Base interactions energy: -44.841 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.456 local terms energy: -77.980358 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -10.968 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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -108.294121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.294121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.294121 (E_RNA) where: Base-Base interactions energy: -42.545 where: short stacking energy: -35.637 Base-Backbone interact. energy: -0.010 local terms energy: -65.739793 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -8.850 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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -347.400572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.400572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.400572 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.803 local terms energy: -110.569102 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -335.418429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.418429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.418429 (E_RNA) where: Base-Base interactions energy: -230.859 where: short stacking energy: -89.708 Base-Backbone interact. energy: -0.718 local terms energy: -103.841186 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -18.533 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -362.215626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.215626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.215626 (E_RNA) where: Base-Base interactions energy: -248.562 where: short stacking energy: -102.736 Base-Backbone interact. energy: -0.150 local terms energy: -113.502820 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -314.009178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.009178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.009178 (E_RNA) where: Base-Base interactions energy: -212.378 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.502 local terms energy: -101.128906 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -316.163991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.163991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.163991 (E_RNA) where: Base-Base interactions energy: -222.233 where: short stacking energy: -82.027 Base-Backbone interact. energy: -0.585 local terms energy: -93.345499 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -267.069691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.069691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.069691 (E_RNA) where: Base-Base interactions energy: -165.247 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.047 local terms energy: -101.775234 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -206.859450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.859450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.859450 (E_RNA) where: Base-Base interactions energy: -135.046 where: short stacking energy: -59.943 Base-Backbone interact. energy: -1.175 local terms energy: -70.637877 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -188.378101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.378101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.378101 (E_RNA) where: Base-Base interactions energy: -108.035 where: short stacking energy: -62.676 Base-Backbone interact. energy: -1.282 local terms energy: -79.060891 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -13.448 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -108.748457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.748457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.748457 (E_RNA) where: Base-Base interactions energy: -52.333 where: short stacking energy: -35.656 Base-Backbone interact. energy: -0.041 local terms energy: -56.373895 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -111.259927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.259927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.259927 (E_RNA) where: Base-Base interactions energy: -50.323 where: short stacking energy: -36.993 Base-Backbone interact. energy: -0.007 local terms energy: -60.929552 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -2.148 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -340.852267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.852267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.852267 (E_RNA) where: Base-Base interactions energy: -234.972 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.169 local terms energy: -105.710805 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -30.358 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -366.563374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.563374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.563374 (E_RNA) where: Base-Base interactions energy: -258.744 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.835 local terms energy: -106.984348 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -27.536 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -333.590362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.590362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.590362 (E_RNA) where: Base-Base interactions energy: -233.588 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.269 local terms energy: -99.733252 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -300.939756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.939756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.939756 (E_RNA) where: Base-Base interactions energy: -203.728 where: short stacking energy: -77.468 Base-Backbone interact. energy: -1.038 local terms energy: -96.173205 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -301.640901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.640901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.640901 (E_RNA) where: Base-Base interactions energy: -208.072 where: short stacking energy: -84.455 Base-Backbone interact. energy: -0.307 local terms energy: -93.261192 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -23.931 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -252.775344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.775344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.775344 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -62.336 Base-Backbone interact. energy: -0.228 local terms energy: -92.904199 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -167.009612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.009612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.009612 (E_RNA) where: Base-Base interactions energy: -95.690 where: short stacking energy: -47.180 Base-Backbone interact. energy: 0.355 local terms energy: -71.674922 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -6.770 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -121.632217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.632217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.632217 (E_RNA) where: Base-Base interactions energy: -48.384 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.545 local terms energy: -72.703908 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -10.434 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: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -124.331153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.331153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.331153 (E_RNA) where: Base-Base interactions energy: -62.486 where: short stacking energy: -36.188 Base-Backbone interact. energy: 0.680 local terms energy: -62.525444 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -7.897 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -128.678299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.678299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.678299 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -33.322 Base-Backbone interact. energy: 0.057 local terms energy: -64.561548 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: 2.003 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -379.531131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.531131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531131 (E_RNA) where: Base-Base interactions energy: -261.878 where: short stacking energy: -95.311 Base-Backbone interact. energy: -0.885 local terms energy: -116.767983 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -338.255361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.255361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.255361 (E_RNA) where: Base-Base interactions energy: -231.128 where: short stacking energy: -112.665 Base-Backbone interact. energy: -0.241 local terms energy: -106.886649 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -31.663 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: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -344.057356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.057356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.057356 (E_RNA) where: Base-Base interactions energy: -243.069 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.236 local terms energy: -100.752125 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -22.927 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -299.882435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.882435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.882435 (E_RNA) where: Base-Base interactions energy: -207.605 where: short stacking energy: -76.291 Base-Backbone interact. energy: -0.171 local terms energy: -92.105844 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -306.142558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.142558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.142558 (E_RNA) where: Base-Base interactions energy: -196.814 where: short stacking energy: -85.480 Base-Backbone interact. energy: -0.956 local terms energy: -108.372738 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -21.441 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: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -251.560712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.560712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.560712 (E_RNA) where: Base-Base interactions energy: -163.919 where: short stacking energy: -82.770 Base-Backbone interact. energy: -0.073 local terms energy: -87.568469 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -15.355 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -160.516733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.516733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.516733 (E_RNA) where: Base-Base interactions energy: -85.914 where: short stacking energy: -56.952 Base-Backbone interact. energy: 1.130 local terms energy: -75.733216 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -6.978 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -154.726121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.726121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.726121 (E_RNA) where: Base-Base interactions energy: -81.070 where: short stacking energy: -52.404 Base-Backbone interact. energy: -0.208 local terms energy: -73.448530 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -164.002640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.002640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.002640 (E_RNA) where: Base-Base interactions energy: -85.866 where: short stacking energy: -49.814 Base-Backbone interact. energy: -0.275 local terms energy: -77.861328 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -9.902 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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -105.903405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.903405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.903405 (E_RNA) where: Base-Base interactions energy: -44.436 where: short stacking energy: -39.780 Base-Backbone interact. energy: 0.916 local terms energy: -62.383719 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -372.491586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.491586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.491586 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -98.945 Base-Backbone interact. energy: -2.137 local terms energy: -106.403212 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -27.555 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -335.307675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.307675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.307675 (E_RNA) where: Base-Base interactions energy: -224.682 where: short stacking energy: -87.964 Base-Backbone interact. energy: -1.628 local terms energy: -108.997742 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -25.258 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: 63 Temperature: 1.000000 Total energy: -327.038831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.038831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.038831 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -109.979 Base-Backbone interact. energy: -0.024 local terms energy: -111.809281 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -32.611 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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -307.501858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.501858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.501858 (E_RNA) where: Base-Base interactions energy: -219.969 where: short stacking energy: -74.661 Base-Backbone interact. energy: 0.314 local terms energy: -87.846974 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -10.201 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: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -311.710477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.710477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.710477 (E_RNA) where: Base-Base interactions energy: -212.189 where: short stacking energy: -90.219 Base-Backbone interact. energy: -0.132 local terms energy: -99.389707 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.802 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -243.448877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.448877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.448877 (E_RNA) where: Base-Base interactions energy: -155.825 where: short stacking energy: -81.422 Base-Backbone interact. energy: -0.096 local terms energy: -87.526980 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -177.201395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.201395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.201395 (E_RNA) where: Base-Base interactions energy: -92.834 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.579 local terms energy: -83.787792 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -10.598 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: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -157.351874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.351874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.351874 (E_RNA) where: Base-Base interactions energy: -78.543 where: short stacking energy: -50.493 Base-Backbone interact. energy: 0.300 local terms energy: -79.109177 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -139.029332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.029332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.029332 (E_RNA) where: Base-Base interactions energy: -82.167 where: short stacking energy: -50.581 Base-Backbone interact. energy: -0.238 local terms energy: -56.623971 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -113.567817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.567817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.567817 (E_RNA) where: Base-Base interactions energy: -48.918 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.653 local terms energy: -63.996799 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -7.508 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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -335.063720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.063720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.063720 (E_RNA) where: Base-Base interactions energy: -231.187 where: short stacking energy: -90.496 Base-Backbone interact. energy: -0.219 local terms energy: -103.657959 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -364.036983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.036983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.036983 (E_RNA) where: Base-Base interactions energy: -259.929 where: short stacking energy: -93.559 Base-Backbone interact. energy: -0.241 local terms energy: -103.866666 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -329.493820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.493820 (E_RNA) where: Base-Base interactions energy: -223.052 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.590 local terms energy: -105.851536 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -31.768 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -313.491039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.491039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.491039 (E_RNA) where: Base-Base interactions energy: -210.871 where: short stacking energy: -74.360 Base-Backbone interact. energy: -0.732 local terms energy: -101.888244 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -15.746 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -258.027652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.027652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.027652 (E_RNA) where: Base-Base interactions energy: -168.413 where: short stacking energy: -72.217 Base-Backbone interact. energy: -0.398 local terms energy: -89.216987 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -15.853 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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -306.825433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.825433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.825433 (E_RNA) where: Base-Base interactions energy: -214.236 where: short stacking energy: -93.322 Base-Backbone interact. energy: 1.494 local terms energy: -94.083936 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -13.158 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -179.374554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.374554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.374554 (E_RNA) where: Base-Base interactions energy: -88.509 where: short stacking energy: -49.422 Base-Backbone interact. energy: -0.151 local terms energy: -90.714199 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -10.808 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: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -126.781465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.781465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.781465 (E_RNA) where: Base-Base interactions energy: -58.296 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.806 local terms energy: -67.678863 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -115.845119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.845119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.845119 (E_RNA) where: Base-Base interactions energy: -32.350 where: short stacking energy: -32.350 Base-Backbone interact. energy: -0.167 local terms energy: -83.328188 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -106.919924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.919924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919924 (E_RNA) where: Base-Base interactions energy: -42.864 where: short stacking energy: -38.448 Base-Backbone interact. energy: -0.368 local terms energy: -63.688354 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -7.688 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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -346.948996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.948996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.948996 (E_RNA) where: Base-Base interactions energy: -238.652 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.008 local terms energy: -108.288735 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -24.356 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -368.610810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.610810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.610810 (E_RNA) where: Base-Base interactions energy: -253.807 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.255 local terms energy: -114.549582 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -15.595 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -324.618722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.618722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.618722 (E_RNA) where: Base-Base interactions energy: -218.047 where: short stacking energy: -102.290 Base-Backbone interact. energy: -0.106 local terms energy: -106.466277 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -309.044555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.044555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.044555 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.398 local terms energy: -101.140537 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -266.911597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.911597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911597 (E_RNA) where: Base-Base interactions energy: -166.098 where: short stacking energy: -76.779 Base-Backbone interact. energy: -0.724 local terms energy: -100.089501 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -301.713903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.713903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.713903 (E_RNA) where: Base-Base interactions energy: -198.777 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.136 local terms energy: -102.800437 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -191.129855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.129855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.129855 (E_RNA) where: Base-Base interactions energy: -106.629 where: short stacking energy: -51.676 Base-Backbone interact. energy: -0.010 local terms energy: -84.490545 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -126.887831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.887831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.887831 (E_RNA) where: Base-Base interactions energy: -45.677 where: short stacking energy: -45.677 Base-Backbone interact. energy: 0.926 local terms energy: -82.136408 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -112.436450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.436450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.436450 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -30.382 Base-Backbone interact. energy: -0.152 local terms energy: -66.775909 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -11.199 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: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -113.490010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.490010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.490010 (E_RNA) where: Base-Base interactions energy: -55.346 where: short stacking energy: -35.259 Base-Backbone interact. energy: -0.249 local terms energy: -57.895189 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -370.743811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.743811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.743811 (E_RNA) where: Base-Base interactions energy: -263.863 where: short stacking energy: -100.714 Base-Backbone interact. energy: -0.461 local terms energy: -106.419008 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -346.588061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.588061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.588061 (E_RNA) where: Base-Base interactions energy: -240.195 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.816 local terms energy: -105.577419 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -323.573454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.573454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.573454 (E_RNA) where: Base-Base interactions energy: -217.713 where: short stacking energy: -100.055 Base-Backbone interact. energy: -0.061 local terms energy: -105.798706 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -313.863486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.863486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.863486 (E_RNA) where: Base-Base interactions energy: -215.860 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.142 local terms energy: -97.861735 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -324.921888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.921888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921888 (E_RNA) where: Base-Base interactions energy: -224.559 where: short stacking energy: -97.603 Base-Backbone interact. energy: -0.089 local terms energy: -100.274590 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -24.518 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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -252.330939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.330939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.330939 (E_RNA) where: Base-Base interactions energy: -163.950 where: short stacking energy: -67.640 Base-Backbone interact. energy: -0.179 local terms energy: -88.201236 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -199.569435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.569435 (E_RNA) where: Base-Base interactions energy: -121.499 where: short stacking energy: -64.309 Base-Backbone interact. energy: -0.553 local terms energy: -77.518208 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -16.927 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: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -119.920575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.920575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.920575 (E_RNA) where: Base-Base interactions energy: -49.522 where: short stacking energy: -47.220 Base-Backbone interact. energy: -0.454 local terms energy: -69.944555 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -108.106979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.106979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.106979 (E_RNA) where: Base-Base interactions energy: -38.689 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.141 local terms energy: -69.277501 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -106.379027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.379027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.379027 (E_RNA) where: Base-Base interactions energy: -48.232 where: short stacking energy: -29.892 Base-Backbone interact. energy: -0.443 local terms energy: -57.704308 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: 7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -373.738615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.738615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.738615 (E_RNA) where: Base-Base interactions energy: -264.347 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.193 local terms energy: -109.198616 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -334.940561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.940561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.940561 (E_RNA) where: Base-Base interactions energy: -223.051 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.012 local terms energy: -111.877665 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -32.684 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -337.393091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.393091 (E_RNA) where: Base-Base interactions energy: -233.526 where: short stacking energy: -102.124 Base-Backbone interact. energy: 0.614 local terms energy: -104.481258 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -26.180 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -311.319421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.319421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.319421 (E_RNA) where: Base-Base interactions energy: -211.121 where: short stacking energy: -86.347 Base-Backbone interact. energy: -1.455 local terms energy: -98.743212 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -314.998480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.998480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.998480 (E_RNA) where: Base-Base interactions energy: -221.362 where: short stacking energy: -95.032 Base-Backbone interact. energy: 0.263 local terms energy: -93.899488 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -245.897487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.897487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.897487 (E_RNA) where: Base-Base interactions energy: -163.840 where: short stacking energy: -68.648 Base-Backbone interact. energy: -0.484 local terms energy: -81.573634 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -13.288 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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -186.113781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.113781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.113781 (E_RNA) where: Base-Base interactions energy: -100.868 where: short stacking energy: -54.179 Base-Backbone interact. energy: -0.297 local terms energy: -84.949116 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -122.142626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.142626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.142626 (E_RNA) where: Base-Base interactions energy: -50.660 where: short stacking energy: -46.699 Base-Backbone interact. energy: -0.161 local terms energy: -71.321366 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -7.855 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: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -150.182693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.182693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.182693 (E_RNA) where: Base-Base interactions energy: -86.656 where: short stacking energy: -44.023 Base-Backbone interact. energy: -0.679 local terms energy: -62.848250 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -5.808 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -111.048231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.048231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.048231 (E_RNA) where: Base-Base interactions energy: -53.193 where: short stacking energy: -34.609 Base-Backbone interact. energy: -0.345 local terms energy: -57.510000 where: bonds (distance) C4'-P energy: -8.120 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -5.126 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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -344.140732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.140732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.140732 (E_RNA) where: Base-Base interactions energy: -230.094 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.490 local terms energy: -113.556455 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -17.020 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -360.734778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.734778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.734778 (E_RNA) where: Base-Base interactions energy: -262.112 where: short stacking energy: -99.041 Base-Backbone interact. energy: -0.196 local terms energy: -98.426615 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -12.691 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -330.819719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.819719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.819719 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.136 local terms energy: -102.236047 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -22.193 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -304.440468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.440468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.440468 (E_RNA) where: Base-Base interactions energy: -204.265 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.277 local terms energy: -99.898409 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -15.814 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -312.948387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.948387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.948387 (E_RNA) where: Base-Base interactions energy: -223.756 where: short stacking energy: -85.622 Base-Backbone interact. energy: -0.844 local terms energy: -88.348603 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -217.670689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.670689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.670689 (E_RNA) where: Base-Base interactions energy: -132.988 where: short stacking energy: -62.594 Base-Backbone interact. energy: 0.324 local terms energy: -85.006461 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -177.134646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.134646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.134646 (E_RNA) where: Base-Base interactions energy: -110.686 where: short stacking energy: -60.253 Base-Backbone interact. energy: 1.095 local terms energy: -67.544183 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -11.259 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -113.436313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.436313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.436313 (E_RNA) where: Base-Base interactions energy: -41.038 where: short stacking energy: -26.528 Base-Backbone interact. energy: -0.294 local terms energy: -72.104555 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -1.672 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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -131.816604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.816604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.816604 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -39.008 Base-Backbone interact. energy: -0.749 local terms energy: -66.746610 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -1.605 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -138.563875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.563875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.563875 (E_RNA) where: Base-Base interactions energy: -69.977 where: short stacking energy: -49.225 Base-Backbone interact. energy: -0.379 local terms energy: -68.208120 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -9.517 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -336.562590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.562590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.562590 (E_RNA) where: Base-Base interactions energy: -226.344 where: short stacking energy: -112.257 Base-Backbone interact. energy: -0.045 local terms energy: -110.173742 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -337.149840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.149840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.149840 (E_RNA) where: Base-Base interactions energy: -233.182 where: short stacking energy: -93.292 Base-Backbone interact. energy: 1.114 local terms energy: -105.081381 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -359.911048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.911048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.911048 (E_RNA) where: Base-Base interactions energy: -257.829 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.145 local terms energy: -101.937079 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -328.151334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.151334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.151334 (E_RNA) where: Base-Base interactions energy: -220.748 where: short stacking energy: -90.329 Base-Backbone interact. energy: 0.490 local terms energy: -107.893443 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -26.084 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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -321.702193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.702193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.702193 (E_RNA) where: Base-Base interactions energy: -211.934 where: short stacking energy: -87.039 Base-Backbone interact. energy: -0.167 local terms energy: -109.601372 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -13.409 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -220.107131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.107131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.107131 (E_RNA) where: Base-Base interactions energy: -137.213 where: short stacking energy: -67.056 Base-Backbone interact. energy: -0.151 local terms energy: -82.742959 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -181.090680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.090680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.090680 (E_RNA) where: Base-Base interactions energy: -109.529 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.214 local terms energy: -71.347793 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -120.782792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.782792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.782792 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -41.197 Base-Backbone interact. energy: -0.105 local terms energy: -79.212023 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -114.410642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.410642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.410642 (E_RNA) where: Base-Base interactions energy: -60.007 where: short stacking energy: -29.106 Base-Backbone interact. energy: 0.161 local terms energy: -54.564993 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -132.913742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.913742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.913742 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -46.924 Base-Backbone interact. energy: 0.345 local terms energy: -68.371871 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -347.309111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.309111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.309111 (E_RNA) where: Base-Base interactions energy: -241.587 where: short stacking energy: -103.806 Base-Backbone interact. energy: -0.667 local terms energy: -105.054793 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -341.215195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.215195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.215195 (E_RNA) where: Base-Base interactions energy: -226.794 where: short stacking energy: -108.218 Base-Backbone interact. energy: -0.004 local terms energy: -114.417141 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -15.969 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -366.102490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.102490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.102490 (E_RNA) where: Base-Base interactions energy: -265.379 where: short stacking energy: -102.277 Base-Backbone interact. energy: -0.339 local terms energy: -100.384448 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -326.490231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.490231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.490231 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -92.026 Base-Backbone interact. energy: -1.174 local terms energy: -90.893304 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -24.446 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -311.201238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.201238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.201238 (E_RNA) where: Base-Base interactions energy: -224.575 where: short stacking energy: -87.620 Base-Backbone interact. energy: -0.513 local terms energy: -86.113076 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -218.395322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.395322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.395322 (E_RNA) where: Base-Base interactions energy: -139.179 where: short stacking energy: -67.524 Base-Backbone interact. energy: -0.150 local terms energy: -79.066225 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -197.511204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.511204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.511204 (E_RNA) where: Base-Base interactions energy: -121.539 where: short stacking energy: -59.188 Base-Backbone interact. energy: -0.385 local terms energy: -75.586651 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -9.833 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: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -123.697667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.697667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.697667 (E_RNA) where: Base-Base interactions energy: -41.516 where: short stacking energy: -41.516 Base-Backbone interact. energy: -0.539 local terms energy: -81.642113 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -7.911 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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -127.775393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.775393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.775393 (E_RNA) where: Base-Base interactions energy: -57.486 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.510 local terms energy: -69.778538 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -11.394 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: 70 Temperature: 1.350000 Total energy: -133.134366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.134366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.134366 (E_RNA) where: Base-Base interactions energy: -79.878 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.313 local terms energy: -52.942595 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -7.433 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -2.032 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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -354.386769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.386769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.386769 (E_RNA) where: Base-Base interactions energy: -239.504 where: short stacking energy: -103.868 Base-Backbone interact. energy: 0.171 local terms energy: -115.053806 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -366.328795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.328795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.328795 (E_RNA) where: Base-Base interactions energy: -254.884 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.189 local terms energy: -111.255861 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -325.655954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.655954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.655954 (E_RNA) where: Base-Base interactions energy: -214.380 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.008 local terms energy: -111.268058 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -337.192095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.192095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.192095 (E_RNA) where: Base-Base interactions energy: -232.560 where: short stacking energy: -98.046 Base-Backbone interact. energy: -0.769 local terms energy: -103.863024 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -13.211 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -336.583028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.583028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.583028 (E_RNA) where: Base-Base interactions energy: -239.473 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.327 local terms energy: -96.783274 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -231.389520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.389520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.389520 (E_RNA) where: Base-Base interactions energy: -151.603 where: short stacking energy: -74.421 Base-Backbone interact. energy: 0.174 local terms energy: -79.960190 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -226.966955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.966955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.966955 (E_RNA) where: Base-Base interactions energy: -136.646 where: short stacking energy: -63.612 Base-Backbone interact. energy: -0.248 local terms energy: -90.073039 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -144.970886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.970886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.970886 (E_RNA) where: Base-Base interactions energy: -68.760 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.872 local terms energy: -75.339181 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -0.762 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -119.092587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.092587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.092587 (E_RNA) where: Base-Base interactions energy: -59.623 where: short stacking energy: -43.239 Base-Backbone interact. energy: -0.222 local terms energy: -59.247256 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: 0.708 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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -114.932018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.932018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.932018 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -32.184 Base-Backbone interact. energy: -0.318 local terms energy: -67.605714 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -372.712786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.712786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.712786 (E_RNA) where: Base-Base interactions energy: -267.677 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.853 local terms energy: -104.182850 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -344.293468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.293468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.293468 (E_RNA) where: Base-Base interactions energy: -237.881 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.934 local terms energy: -105.478711 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -23.743 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -328.840020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.840020 (E_RNA) where: Base-Base interactions energy: -220.156 where: short stacking energy: -101.712 Base-Backbone interact. energy: 0.016 local terms energy: -108.699625 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -335.223710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.223710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.223710 (E_RNA) where: Base-Base interactions energy: -236.148 where: short stacking energy: -98.836 Base-Backbone interact. energy: -0.873 local terms energy: -98.202934 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -332.060542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.060542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.060542 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.046 local terms energy: -100.905518 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -238.384768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.384768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.384768 (E_RNA) where: Base-Base interactions energy: -152.111 where: short stacking energy: -72.203 Base-Backbone interact. energy: -0.611 local terms energy: -85.663411 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -223.166504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.166504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.166504 (E_RNA) where: Base-Base interactions energy: -139.529 where: short stacking energy: -72.722 Base-Backbone interact. energy: 0.186 local terms energy: -83.823814 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -11.206 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -126.126490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.126490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.126490 (E_RNA) where: Base-Base interactions energy: -58.541 where: short stacking energy: -29.018 Base-Backbone interact. energy: -0.306 local terms energy: -67.278901 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -112.081214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.081214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.081214 (E_RNA) where: Base-Base interactions energy: -54.170 where: short stacking energy: -41.801 Base-Backbone interact. energy: -0.272 local terms energy: -57.640040 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -3.891 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -100.001384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.001384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.001384 (E_RNA) where: Base-Base interactions energy: -33.128 where: short stacking energy: -31.019 Base-Backbone interact. energy: 2.183 local terms energy: -69.055947 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: 0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -366.691383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.691383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.691383 (E_RNA) where: Base-Base interactions energy: -259.778 where: short stacking energy: -102.766 Base-Backbone interact. energy: 1.054 local terms energy: -107.967877 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -348.451328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.451328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.451328 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -107.795 Base-Backbone interact. energy: -2.131 local terms energy: -105.228502 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -338.157756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.157756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.157756 (E_RNA) where: Base-Base interactions energy: -220.362 where: short stacking energy: -109.652 Base-Backbone interact. energy: 2.885 local terms energy: -120.681029 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -331.164757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.164757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.164757 (E_RNA) where: Base-Base interactions energy: -230.743 where: short stacking energy: -85.990 Base-Backbone interact. energy: -1.159 local terms energy: -99.263392 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -315.325082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.325082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.325082 (E_RNA) where: Base-Base interactions energy: -219.521 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.117 local terms energy: -95.687864 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -24.148 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: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -228.064291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.064291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.064291 (E_RNA) where: Base-Base interactions energy: -140.475 where: short stacking energy: -63.357 Base-Backbone interact. energy: -1.573 local terms energy: -86.016920 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -225.100174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.100174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.100174 (E_RNA) where: Base-Base interactions energy: -137.267 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.582 local terms energy: -87.250634 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -18.243 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -121.374795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.374795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.374795 (E_RNA) where: Base-Base interactions energy: -49.475 where: short stacking energy: -49.475 Base-Backbone interact. energy: -0.104 local terms energy: -71.795191 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -118.736765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.736765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.736765 (E_RNA) where: Base-Base interactions energy: -49.627 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.419 local terms energy: -68.691125 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -104.644253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.644253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.644253 (E_RNA) where: Base-Base interactions energy: -39.575 where: short stacking energy: -36.354 Base-Backbone interact. energy: 1.216 local terms energy: -66.285908 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: 1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -378.028256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.028256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.028256 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -101.875 Base-Backbone interact. energy: -0.150 local terms energy: -118.899532 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -327.227999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.227999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.227999 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -90.873 Base-Backbone interact. energy: -0.454 local terms energy: -103.376383 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.227 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -333.464717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.464717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.464717 (E_RNA) where: Base-Base interactions energy: -215.608 where: short stacking energy: -109.690 Base-Backbone interact. energy: -0.832 local terms energy: -117.024135 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -33.893 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -322.596933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.596933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.596933 (E_RNA) where: Base-Base interactions energy: -229.079 where: short stacking energy: -83.238 Base-Backbone interact. energy: -0.200 local terms energy: -93.317112 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -305.967098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.967098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.967098 (E_RNA) where: Base-Base interactions energy: -207.922 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.379 local terms energy: -97.666209 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -10.507 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -216.870618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.870618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.870618 (E_RNA) where: Base-Base interactions energy: -131.082 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.922 local terms energy: -84.867349 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -14.136 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: 74 Temperature: 1.200000 Total energy: -224.718944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.718944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.718944 (E_RNA) where: Base-Base interactions energy: -131.916 where: short stacking energy: -71.709 Base-Backbone interact. energy: -0.082 local terms energy: -92.720821 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -114.998117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.998117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.998117 (E_RNA) where: Base-Base interactions energy: -40.663 where: short stacking energy: -35.812 Base-Backbone interact. energy: 0.058 local terms energy: -74.393465 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -2.271 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: 74 Temperature: 1.300000 Total energy: -119.236048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.236048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.236048 (E_RNA) where: Base-Base interactions energy: -54.627 where: short stacking energy: -28.897 Base-Backbone interact. energy: -0.204 local terms energy: -64.404799 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -106.698020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.698020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.698020 (E_RNA) where: Base-Base interactions energy: -39.538 where: short stacking energy: -30.209 Base-Backbone interact. energy: -0.480 local terms energy: -66.680541 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: 5.115 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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -364.204219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.204219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.204219 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.259 local terms energy: -114.808594 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -347.044360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.044360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.044360 (E_RNA) where: Base-Base interactions energy: -244.333 where: short stacking energy: -100.771 Base-Backbone interact. energy: -1.008 local terms energy: -101.703184 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -328.672888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.672888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.672888 (E_RNA) where: Base-Base interactions energy: -216.190 where: short stacking energy: -103.298 Base-Backbone interact. energy: -1.305 local terms energy: -111.177729 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -32.553 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -330.984834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.984834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.984834 (E_RNA) where: Base-Base interactions energy: -232.665 where: short stacking energy: -85.941 Base-Backbone interact. energy: -0.929 local terms energy: -97.390300 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -18.550 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -295.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123177 (E_RNA) where: Base-Base interactions energy: -207.650 where: short stacking energy: -72.792 Base-Backbone interact. energy: -1.085 local terms energy: -86.388321 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -17.552 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -218.116385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.116385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.116385 (E_RNA) where: Base-Base interactions energy: -128.629 where: short stacking energy: -61.627 Base-Backbone interact. energy: -0.252 local terms energy: -89.235373 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -205.342132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.342132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.342132 (E_RNA) where: Base-Base interactions energy: -130.575 where: short stacking energy: -59.504 Base-Backbone interact. energy: 1.038 local terms energy: -75.805368 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -194.463058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.463058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.463058 (E_RNA) where: Base-Base interactions energy: -119.153 where: short stacking energy: -56.556 Base-Backbone interact. energy: 0.272 local terms energy: -75.581234 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -111.119441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.119441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.119441 (E_RNA) where: Base-Base interactions energy: -44.416 where: short stacking energy: -41.613 Base-Backbone interact. energy: -0.660 local terms energy: -66.043597 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -96.556063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.556063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.556063 (E_RNA) where: Base-Base interactions energy: -32.818 where: short stacking energy: -24.597 Base-Backbone interact. energy: -0.077 local terms energy: -63.661409 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -346.884682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.884682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.884682 (E_RNA) where: Base-Base interactions energy: -235.662 where: short stacking energy: -93.111 Base-Backbone interact. energy: -0.811 local terms energy: -110.411448 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -366.087160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.087160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.087160 (E_RNA) where: Base-Base interactions energy: -256.914 where: short stacking energy: -94.813 Base-Backbone interact. energy: -0.220 local terms energy: -108.953159 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -24.906 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -343.718885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.718885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718885 (E_RNA) where: Base-Base interactions energy: -229.054 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.773 local terms energy: -113.891506 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -291.572875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.572875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.572875 (E_RNA) where: Base-Base interactions energy: -186.691 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.486 local terms energy: -104.396216 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -314.950052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.950052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.950052 (E_RNA) where: Base-Base interactions energy: -214.499 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.740 local terms energy: -99.710115 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -226.408607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.408607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.408607 (E_RNA) where: Base-Base interactions energy: -135.266 where: short stacking energy: -66.653 Base-Backbone interact. energy: -0.202 local terms energy: -90.939996 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -203.653754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.653754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.653754 (E_RNA) where: Base-Base interactions energy: -133.367 where: short stacking energy: -58.453 Base-Backbone interact. energy: 0.694 local terms energy: -70.981343 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -187.684937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.684937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.684937 (E_RNA) where: Base-Base interactions energy: -111.724 where: short stacking energy: -48.385 Base-Backbone interact. energy: -1.572 local terms energy: -74.389200 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -104.982768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.982768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.982768 (E_RNA) where: Base-Base interactions energy: -35.578 where: short stacking energy: -33.889 Base-Backbone interact. energy: -0.530 local terms energy: -68.874590 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -106.484104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.484104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.484104 (E_RNA) where: Base-Base interactions energy: -32.012 where: short stacking energy: -31.617 Base-Backbone interact. energy: 0.799 local terms energy: -75.270486 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: 3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -341.748657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.748657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.748657 (E_RNA) where: Base-Base interactions energy: -227.628 where: short stacking energy: -88.723 Base-Backbone interact. energy: -1.758 local terms energy: -112.362721 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -22.386 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -364.706224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.706224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.706224 (E_RNA) where: Base-Base interactions energy: -260.364 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.389 local terms energy: -103.952837 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -25.456 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -341.578275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.578275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.578275 (E_RNA) where: Base-Base interactions energy: -240.551 where: short stacking energy: -94.618 Base-Backbone interact. energy: -0.681 local terms energy: -100.346898 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -21.969 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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -313.346874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.346874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.346874 (E_RNA) where: Base-Base interactions energy: -219.747 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.870 local terms energy: -92.729517 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -276.259313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.259313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.259313 (E_RNA) where: Base-Base interactions energy: -178.792 where: short stacking energy: -93.201 Base-Backbone interact. energy: -0.370 local terms energy: -97.098006 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -27.431 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: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -278.155848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.155848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.155848 (E_RNA) where: Base-Base interactions energy: -183.545 where: short stacking energy: -67.770 Base-Backbone interact. energy: -0.171 local terms energy: -94.440565 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -18.048 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -225.970903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.970903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.970903 (E_RNA) where: Base-Base interactions energy: -139.945 where: short stacking energy: -56.052 Base-Backbone interact. energy: -0.422 local terms energy: -85.603416 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -156.348362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.348362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.348362 (E_RNA) where: Base-Base interactions energy: -89.247 where: short stacking energy: -31.298 Base-Backbone interact. energy: 0.969 local terms energy: -68.070206 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -115.125865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.125865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.125865 (E_RNA) where: Base-Base interactions energy: -41.309 where: short stacking energy: -39.961 Base-Backbone interact. energy: -0.328 local terms energy: -73.488361 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -102.411914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.411914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.411914 (E_RNA) where: Base-Base interactions energy: -30.335 where: short stacking energy: -30.238 Base-Backbone interact. energy: -0.071 local terms energy: -72.005759 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -372.165205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.165205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.165205 (E_RNA) where: Base-Base interactions energy: -262.401 where: short stacking energy: -103.048 Base-Backbone interact. energy: -0.232 local terms energy: -109.532123 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -13.435 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: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -333.350910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.350910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.350910 (E_RNA) where: Base-Base interactions energy: -234.992 where: short stacking energy: -90.481 Base-Backbone interact. energy: -1.165 local terms energy: -97.194164 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -322.995975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.995975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.995975 (E_RNA) where: Base-Base interactions energy: -220.950 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.411 local terms energy: -101.635351 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -15.987 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -339.601805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.601805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.601805 (E_RNA) where: Base-Base interactions energy: -239.471 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.163 local terms energy: -99.967724 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -25.735 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -283.021105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.021105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.021105 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.268 local terms energy: -96.494151 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -268.237364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.237364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.237364 (E_RNA) where: Base-Base interactions energy: -180.331 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.121 local terms energy: -87.784749 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -229.390162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.390162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.390162 (E_RNA) where: Base-Base interactions energy: -145.408 where: short stacking energy: -66.839 Base-Backbone interact. energy: -0.487 local terms energy: -83.495759 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -14.346 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: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -129.377734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.377734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.377734 (E_RNA) where: Base-Base interactions energy: -53.911 where: short stacking energy: -52.600 Base-Backbone interact. energy: -0.133 local terms energy: -75.333298 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -125.033066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.033066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.033066 (E_RNA) where: Base-Base interactions energy: -66.974 where: short stacking energy: -43.107 Base-Backbone interact. energy: 0.166 local terms energy: -58.224410 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.140 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -101.676165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.676165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.676165 (E_RNA) where: Base-Base interactions energy: -42.418 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.298 local terms energy: -58.960056 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: 1.158 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -370.167512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.167512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.167512 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.238 local terms energy: -114.207375 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -337.669400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.669400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.669400 (E_RNA) where: Base-Base interactions energy: -237.271 where: short stacking energy: -94.255 Base-Backbone interact. energy: -0.179 local terms energy: -100.219404 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -332.446082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.446082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.446082 (E_RNA) where: Base-Base interactions energy: -229.938 where: short stacking energy: -95.068 Base-Backbone interact. energy: 0.776 local terms energy: -103.283931 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -338.076284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.076284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.076284 (E_RNA) where: Base-Base interactions energy: -236.617 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.103 local terms energy: -101.355942 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -15.871 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -281.463204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.463204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.463204 (E_RNA) where: Base-Base interactions energy: -192.702 where: short stacking energy: -79.257 Base-Backbone interact. energy: -0.197 local terms energy: -88.563713 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -11.875 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -264.990006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.990006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.990006 (E_RNA) where: Base-Base interactions energy: -170.284 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.054 local terms energy: -94.652000 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -21.051 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: 79 Temperature: 1.200000 Total energy: -238.468392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.468392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.468392 (E_RNA) where: Base-Base interactions energy: -152.538 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.020 local terms energy: -85.910637 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -3.245 tors. eta vs tors. theta energy: -23.319 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: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -160.896635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.896635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.896635 (E_RNA) where: Base-Base interactions energy: -95.455 where: short stacking energy: -52.408 Base-Backbone interact. energy: -0.329 local terms energy: -65.112991 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -127.316006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.316006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.316006 (E_RNA) where: Base-Base interactions energy: -52.837 where: short stacking energy: -40.109 Base-Backbone interact. energy: -0.356 local terms energy: -74.122561 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -103.898514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.898514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.898514 (E_RNA) where: Base-Base interactions energy: -38.045 where: short stacking energy: -35.167 Base-Backbone interact. energy: -0.022 local terms energy: -65.831095 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -4.853 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: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -371.814406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.814406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.814406 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -96.964 Base-Backbone interact. energy: -0.216 local terms energy: -111.729414 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -338.799651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.799651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.799651 (E_RNA) where: Base-Base interactions energy: -233.722 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.251 local terms energy: -104.826741 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -334.007976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.007976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.007976 (E_RNA) where: Base-Base interactions energy: -237.785 where: short stacking energy: -98.009 Base-Backbone interact. energy: -0.393 local terms energy: -95.829266 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -22.282 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -336.323208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.323208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.323208 (E_RNA) where: Base-Base interactions energy: -228.302 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.172 local terms energy: -107.849397 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -272.705970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.705970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.705970 (E_RNA) where: Base-Base interactions energy: -179.439 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.203 local terms energy: -93.064733 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -12.292 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: 80 Temperature: 1.150000 Total energy: -266.702816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.702816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.702816 (E_RNA) where: Base-Base interactions energy: -174.752 where: short stacking energy: -85.016 Base-Backbone interact. energy: -0.136 local terms energy: -91.814640 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -222.950293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.950293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.950293 (E_RNA) where: Base-Base interactions energy: -151.695 where: short stacking energy: -64.896 Base-Backbone interact. energy: -0.359 local terms energy: -70.896302 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -185.689251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.689251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.689251 (E_RNA) where: Base-Base interactions energy: -102.125 where: short stacking energy: -51.196 Base-Backbone interact. energy: -0.927 local terms energy: -82.637778 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -138.408652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.408652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.408652 (E_RNA) where: Base-Base interactions energy: -85.185 where: short stacking energy: -42.520 Base-Backbone interact. energy: -0.188 local terms energy: -53.036136 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -0.589 tors. eta vs tors. theta energy: -3.883 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: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -112.569599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.569599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.569599 (E_RNA) where: Base-Base interactions energy: -42.316 where: short stacking energy: -40.896 Base-Backbone interact. energy: -0.508 local terms energy: -69.744972 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -373.782078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.782078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.782078 (E_RNA) where: Base-Base interactions energy: -258.985 where: short stacking energy: -102.818 Base-Backbone interact. energy: -2.860 local terms energy: -111.936949 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -338.654198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.654198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.654198 (E_RNA) where: Base-Base interactions energy: -239.172 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.148 local terms energy: -99.333644 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -331.032985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.032985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.032985 (E_RNA) where: Base-Base interactions energy: -223.620 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.329 local terms energy: -107.083712 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -334.119148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.119148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.119148 (E_RNA) where: Base-Base interactions energy: -238.676 where: short stacking energy: -89.851 Base-Backbone interact. energy: -0.322 local terms energy: -95.121131 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -284.741162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.741162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.741162 (E_RNA) where: Base-Base interactions energy: -195.678 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.250 local terms energy: -88.812904 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -274.235970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.235970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.235970 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -88.307 Base-Backbone interact. energy: -1.797 local terms energy: -92.123110 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -255.045893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.045893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.045893 (E_RNA) where: Base-Base interactions energy: -171.290 where: short stacking energy: -71.588 Base-Backbone interact. energy: -1.094 local terms energy: -82.661755 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -202.470017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.470017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.470017 (E_RNA) where: Base-Base interactions energy: -123.525 where: short stacking energy: -56.173 Base-Backbone interact. energy: -0.081 local terms energy: -78.864213 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -171.186142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.186142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.186142 (E_RNA) where: Base-Base interactions energy: -95.273 where: short stacking energy: -54.864 Base-Backbone interact. energy: -0.288 local terms energy: -75.624961 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -15.656 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -106.050264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.050264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.050264 (E_RNA) where: Base-Base interactions energy: -35.634 where: short stacking energy: -34.464 Base-Backbone interact. energy: 1.640 local terms energy: -72.056517 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -371.364597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.364597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.364597 (E_RNA) where: Base-Base interactions energy: -257.772 where: short stacking energy: -93.088 Base-Backbone interact. energy: -1.591 local terms energy: -112.001424 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -349.147554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.147554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.147554 (E_RNA) where: Base-Base interactions energy: -246.070 where: short stacking energy: -100.014 Base-Backbone interact. energy: -1.102 local terms energy: -101.976255 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -22.289 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: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -329.634013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.634013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.634013 (E_RNA) where: Base-Base interactions energy: -235.265 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.252 local terms energy: -94.116614 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -24.524 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -323.986150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.986150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.986150 (E_RNA) where: Base-Base interactions energy: -226.444 where: short stacking energy: -92.683 Base-Backbone interact. energy: -0.378 local terms energy: -97.164116 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -305.979859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.979859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.979859 (E_RNA) where: Base-Base interactions energy: -204.246 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.103 local terms energy: -101.630779 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -15.909 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -270.020303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.020303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.020303 (E_RNA) where: Base-Base interactions energy: -166.549 where: short stacking energy: -72.249 Base-Backbone interact. energy: -0.343 local terms energy: -103.128715 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -19.966 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: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -210.112079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.112079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.112079 (E_RNA) where: Base-Base interactions energy: -125.152 where: short stacking energy: -56.607 Base-Backbone interact. energy: -0.226 local terms energy: -84.734891 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -189.631108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.631108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.631108 (E_RNA) where: Base-Base interactions energy: -112.610 where: short stacking energy: -47.644 Base-Backbone interact. energy: -0.351 local terms energy: -76.670330 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -8.365 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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -129.575873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.575873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.575873 (E_RNA) where: Base-Base interactions energy: -63.131 where: short stacking energy: -42.628 Base-Backbone interact. energy: 0.045 local terms energy: -66.490049 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -161.599884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.599884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.599884 (E_RNA) where: Base-Base interactions energy: -74.634 where: short stacking energy: -46.667 Base-Backbone interact. energy: -0.820 local terms energy: -86.145747 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -368.880463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.880463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.880463 (E_RNA) where: Base-Base interactions energy: -259.783 where: short stacking energy: -94.999 Base-Backbone interact. energy: -0.934 local terms energy: -108.162887 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -339.570108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.570108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.570108 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.295 local terms energy: -99.450340 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -337.981889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.981889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.981889 (E_RNA) where: Base-Base interactions energy: -231.474 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.174 local terms energy: -106.334107 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -310.519131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.519131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.519131 (E_RNA) where: Base-Base interactions energy: -209.536 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.433 local terms energy: -100.549829 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -24.889 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -309.715302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.715302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.715302 (E_RNA) where: Base-Base interactions energy: -209.384 where: short stacking energy: -95.342 Base-Backbone interact. energy: 0.991 local terms energy: -101.322714 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -23.462 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -288.180854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.180854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.180854 (E_RNA) where: Base-Base interactions energy: -184.629 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.070 local terms energy: -103.481467 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -215.286693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.286693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.286693 (E_RNA) where: Base-Base interactions energy: -125.767 where: short stacking energy: -62.054 Base-Backbone interact. energy: 0.789 local terms energy: -90.308681 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -182.690940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.690940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.690940 (E_RNA) where: Base-Base interactions energy: -105.245 where: short stacking energy: -53.870 Base-Backbone interact. energy: -0.268 local terms energy: -77.178566 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -118.188408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.188408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.188408 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -20.369 Base-Backbone interact. energy: -0.404 local terms energy: -75.290054 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -109.800836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.800836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.800836 (E_RNA) where: Base-Base interactions energy: -49.485 where: short stacking energy: -40.595 Base-Backbone interact. energy: -0.024 local terms energy: -60.292049 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -2.660 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -367.494570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.494570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.494570 (E_RNA) where: Base-Base interactions energy: -260.012 where: short stacking energy: -105.655 Base-Backbone interact. energy: -1.340 local terms energy: -106.142551 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -27.378 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -346.246218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.246218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.246218 (E_RNA) where: Base-Base interactions energy: -236.829 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.758 local terms energy: -108.658366 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -327.570011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.570011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.570011 (E_RNA) where: Base-Base interactions energy: -223.092 where: short stacking energy: -85.557 Base-Backbone interact. energy: -1.242 local terms energy: -103.235783 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -328.719643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.719643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.719643 (E_RNA) where: Base-Base interactions energy: -232.743 where: short stacking energy: -85.363 Base-Backbone interact. energy: -1.730 local terms energy: -94.246737 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -305.432824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.432824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.432824 (E_RNA) where: Base-Base interactions energy: -205.542 where: short stacking energy: -91.597 Base-Backbone interact. energy: -1.001 local terms energy: -98.889974 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -27.727 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: 84 Temperature: 1.150000 Total energy: -310.669160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.669160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.669160 (E_RNA) where: Base-Base interactions energy: -215.312 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.907 local terms energy: -94.449433 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -195.802065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.802065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.802065 (E_RNA) where: Base-Base interactions energy: -116.309 where: short stacking energy: -57.034 Base-Backbone interact. energy: 1.014 local terms energy: -80.506974 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -11.454 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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -178.371414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.371414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.371414 (E_RNA) where: Base-Base interactions energy: -103.682 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.334 local terms energy: -74.355807 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -10.626 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -117.880318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.880318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.880318 (E_RNA) where: Base-Base interactions energy: -46.008 where: short stacking energy: -35.161 Base-Backbone interact. energy: -0.328 local terms energy: -71.543537 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -107.795873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.795873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.795873 (E_RNA) where: Base-Base interactions energy: -49.431 where: short stacking energy: -42.487 Base-Backbone interact. energy: 0.687 local terms energy: -59.051578 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: 4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -369.490112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.490112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.490112 (E_RNA) where: Base-Base interactions energy: -253.854 where: short stacking energy: -95.941 Base-Backbone interact. energy: -1.267 local terms energy: -114.369058 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -19.909 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -335.656933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.656933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.656933 (E_RNA) where: Base-Base interactions energy: -233.545 where: short stacking energy: -93.413 Base-Backbone interact. energy: -0.848 local terms energy: -101.264348 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -15.458 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: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -337.774961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.774961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.774961 (E_RNA) where: Base-Base interactions energy: -232.418 where: short stacking energy: -87.837 Base-Backbone interact. energy: -2.282 local terms energy: -103.075433 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -20.824 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -343.998094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.998094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.998094 (E_RNA) where: Base-Base interactions energy: -237.080 where: short stacking energy: -92.346 Base-Backbone interact. energy: -0.194 local terms energy: -106.724469 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -26.871 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -313.335305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.335305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.335305 (E_RNA) where: Base-Base interactions energy: -204.328 where: short stacking energy: -91.091 Base-Backbone interact. energy: -1.209 local terms energy: -107.798628 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -30.976 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: 85 Temperature: 1.150000 Total energy: -334.113034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.113034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.113034 (E_RNA) where: Base-Base interactions energy: -232.893 where: short stacking energy: -98.641 Base-Backbone interact. energy: -1.530 local terms energy: -99.689875 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -217.780616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.780616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.780616 (E_RNA) where: Base-Base interactions energy: -133.127 where: short stacking energy: -57.327 Base-Backbone interact. energy: -0.330 local terms energy: -84.323249 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -201.343555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.343555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.343555 (E_RNA) where: Base-Base interactions energy: -123.794 where: short stacking energy: -52.204 Base-Backbone interact. energy: -0.127 local terms energy: -77.422201 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -108.006144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.006144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.006144 (E_RNA) where: Base-Base interactions energy: -42.974 where: short stacking energy: -25.750 Base-Backbone interact. energy: -1.447 local terms energy: -63.584859 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: 7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -123.228823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.228823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.228823 (E_RNA) where: Base-Base interactions energy: -72.508 where: short stacking energy: -47.965 Base-Backbone interact. energy: 0.430 local terms energy: -51.150310 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -2.893 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -363.274142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.274142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.274142 (E_RNA) where: Base-Base interactions energy: -270.084 where: short stacking energy: -95.756 Base-Backbone interact. energy: 0.029 local terms energy: -93.219270 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -24.995 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -329.136754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.136754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.136754 (E_RNA) where: Base-Base interactions energy: -216.697 where: short stacking energy: -88.304 Base-Backbone interact. energy: -0.053 local terms energy: -112.387220 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -332.602291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.602291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.602291 (E_RNA) where: Base-Base interactions energy: -238.065 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.162 local terms energy: -94.375082 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -15.978 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -331.755236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.755236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.755236 (E_RNA) where: Base-Base interactions energy: -228.584 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.640 local terms energy: -102.531476 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -20.632 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: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -310.625130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.625130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.625130 (E_RNA) where: Base-Base interactions energy: -208.344 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.064 local terms energy: -102.217513 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -268.934522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.934522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.934522 (E_RNA) where: Base-Base interactions energy: -161.670 where: short stacking energy: -81.717 Base-Backbone interact. energy: -0.209 local terms energy: -107.055424 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -216.361728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.361728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.361728 (E_RNA) where: Base-Base interactions energy: -131.501 where: short stacking energy: -72.605 Base-Backbone interact. energy: -0.386 local terms energy: -84.473965 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -18.391 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: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -166.301320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.301320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.301320 (E_RNA) where: Base-Base interactions energy: -93.741 where: short stacking energy: -53.830 Base-Backbone interact. energy: -0.094 local terms energy: -72.467103 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -7.384 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: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -112.653443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.653443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.653443 (E_RNA) where: Base-Base interactions energy: -47.245 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.229 local terms energy: -65.178855 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -2.768 tors. eta vs tors. theta energy: -4.996 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: 86 Temperature: 1.350000 Total energy: -108.576150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.576150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.576150 (E_RNA) where: Base-Base interactions energy: -42.611 where: short stacking energy: -28.250 Base-Backbone interact. energy: 0.164 local terms energy: -66.128680 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -0.557 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -371.566448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.566448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.566448 (E_RNA) where: Base-Base interactions energy: -255.987 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.510 local terms energy: -115.069172 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.722 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -362.811257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.811257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.811257 (E_RNA) where: Base-Base interactions energy: -258.035 where: short stacking energy: -101.608 Base-Backbone interact. energy: -0.543 local terms energy: -104.232990 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -335.978495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.978495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.978495 (E_RNA) where: Base-Base interactions energy: -234.231 where: short stacking energy: -100.438 Base-Backbone interact. energy: -0.403 local terms energy: -101.344899 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -315.077750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.077750 (E_RNA) where: Base-Base interactions energy: -217.433 where: short stacking energy: -85.650 Base-Backbone interact. energy: -0.755 local terms energy: -96.890276 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -334.773277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.773277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.773277 (E_RNA) where: Base-Base interactions energy: -241.994 where: short stacking energy: -94.985 Base-Backbone interact. energy: -1.074 local terms energy: -91.705527 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -24.493 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -271.333971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.333971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.333971 (E_RNA) where: Base-Base interactions energy: -168.235 where: short stacking energy: -86.175 Base-Backbone interact. energy: -0.025 local terms energy: -103.073480 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -222.011884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.011884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.011884 (E_RNA) where: Base-Base interactions energy: -131.827 where: short stacking energy: -70.360 Base-Backbone interact. energy: -0.485 local terms energy: -89.699998 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -15.414 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: 87 Temperature: 1.250000 Total energy: -170.874260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.874260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.874260 (E_RNA) where: Base-Base interactions energy: -102.920 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.562 local terms energy: -67.391466 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -5.759 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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -180.278984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.278984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.278984 (E_RNA) where: Base-Base interactions energy: -101.784 where: short stacking energy: -56.565 Base-Backbone interact. energy: 0.988 local terms energy: -79.483092 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -104.326242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.326242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.326242 (E_RNA) where: Base-Base interactions energy: -37.117 where: short stacking energy: -35.084 Base-Backbone interact. energy: -0.395 local terms energy: -66.813848 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -5.449 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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -375.373143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.373143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.373143 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -98.325 Base-Backbone interact. energy: -0.409 local terms energy: -113.980093 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -354.984733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.984733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.984733 (E_RNA) where: Base-Base interactions energy: -258.773 where: short stacking energy: -89.257 Base-Backbone interact. energy: -1.730 local terms energy: -94.482600 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -330.748980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.748980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.748980 (E_RNA) where: Base-Base interactions energy: -232.208 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.523 local terms energy: -98.017992 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -319.452837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.452837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.452837 (E_RNA) where: Base-Base interactions energy: -222.982 where: short stacking energy: -93.278 Base-Backbone interact. energy: -0.033 local terms energy: -96.437626 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -326.254620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.254620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.254620 (E_RNA) where: Base-Base interactions energy: -223.461 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.545 local terms energy: -102.248901 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -25.735 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -273.913817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.913817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.913817 (E_RNA) where: Base-Base interactions energy: -176.204 where: short stacking energy: -84.170 Base-Backbone interact. energy: -0.398 local terms energy: -97.311897 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -23.963 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: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -199.564386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.564386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.564386 (E_RNA) where: Base-Base interactions energy: -121.986 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.253 local terms energy: -77.325107 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -197.582570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.582570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.582570 (E_RNA) where: Base-Base interactions energy: -123.415 where: short stacking energy: -55.338 Base-Backbone interact. energy: 0.362 local terms energy: -74.529935 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -11.411 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: 88 Temperature: 1.300000 Total energy: -153.157491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.157491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.157491 (E_RNA) where: Base-Base interactions energy: -84.093 where: short stacking energy: -58.644 Base-Backbone interact. energy: -0.159 local terms energy: -68.904696 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -8.916 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -114.040087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.040087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.040087 (E_RNA) where: Base-Base interactions energy: -47.201 where: short stacking energy: -37.432 Base-Backbone interact. energy: -0.260 local terms energy: -66.579541 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -374.734266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.734266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.734266 (E_RNA) where: Base-Base interactions energy: -264.358 where: short stacking energy: -99.508 Base-Backbone interact. energy: -0.515 local terms energy: -109.860466 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -27.770 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -333.350733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.350733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.350733 (E_RNA) where: Base-Base interactions energy: -228.475 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.064 local terms energy: -104.812410 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.034 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -353.421176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.421176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.421176 (E_RNA) where: Base-Base interactions energy: -253.673 where: short stacking energy: -94.557 Base-Backbone interact. energy: -0.791 local terms energy: -98.957672 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -14.361 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -328.503780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.503780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.503780 (E_RNA) where: Base-Base interactions energy: -224.290 where: short stacking energy: -83.489 Base-Backbone interact. energy: -0.080 local terms energy: -104.133530 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -301.883472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.883472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.883472 (E_RNA) where: Base-Base interactions energy: -201.929 where: short stacking energy: -88.122 Base-Backbone interact. energy: -0.081 local terms energy: -99.874125 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -24.562 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: 89 Temperature: 1.150000 Total energy: -300.197180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.197180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.197180 (E_RNA) where: Base-Base interactions energy: -192.672 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.388 local terms energy: -107.137164 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -173.026212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.026212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.026212 (E_RNA) where: Base-Base interactions energy: -93.156 where: short stacking energy: -44.932 Base-Backbone interact. energy: 0.607 local terms energy: -80.477474 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -195.149169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.149169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149169 (E_RNA) where: Base-Base interactions energy: -121.397 where: short stacking energy: -58.885 Base-Backbone interact. energy: -0.344 local terms energy: -73.407697 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -114.492110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.492110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.492110 (E_RNA) where: Base-Base interactions energy: -43.165 where: short stacking energy: -40.727 Base-Backbone interact. energy: -0.687 local terms energy: -70.639676 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -10.080 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: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -107.474503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.474503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.474503 (E_RNA) where: Base-Base interactions energy: -35.379 where: short stacking energy: -36.070 Base-Backbone interact. energy: -0.311 local terms energy: -71.784590 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -377.910723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.910723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.910723 (E_RNA) where: Base-Base interactions energy: -263.389 where: short stacking energy: -101.083 Base-Backbone interact. energy: -0.978 local terms energy: -113.543830 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -30.359 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -328.011668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.011668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.011668 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -83.627 Base-Backbone interact. energy: -2.135 local terms energy: -95.249069 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -359.660798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.660798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.660798 (E_RNA) where: Base-Base interactions energy: -254.910 where: short stacking energy: -96.875 Base-Backbone interact. energy: -0.298 local terms energy: -104.452393 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -12.204 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -329.791458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.791458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.791458 (E_RNA) where: Base-Base interactions energy: -235.823 where: short stacking energy: -87.962 Base-Backbone interact. energy: -0.104 local terms energy: -93.864703 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -315.404883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.404883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.404883 (E_RNA) where: Base-Base interactions energy: -213.115 where: short stacking energy: -105.719 Base-Backbone interact. energy: 1.364 local terms energy: -103.653321 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -31.489 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: 90 Temperature: 1.150000 Total energy: -301.117238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.117238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.117238 (E_RNA) where: Base-Base interactions energy: -199.867 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.140 local terms energy: -101.110120 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -195.880533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.880533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.880533 (E_RNA) where: Base-Base interactions energy: -120.033 where: short stacking energy: -56.711 Base-Backbone interact. energy: -0.808 local terms energy: -75.039047 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -166.456986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.456986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.456986 (E_RNA) where: Base-Base interactions energy: -88.536 where: short stacking energy: -56.644 Base-Backbone interact. energy: -0.216 local terms energy: -77.704700 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -7.593 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: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -128.043032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.043032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.043032 (E_RNA) where: Base-Base interactions energy: -61.884 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.375 local terms energy: -65.784590 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -3.407 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: 90 Temperature: 1.350000 Total energy: -99.256461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.256461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.256461 (E_RNA) where: Base-Base interactions energy: -47.873 where: short stacking energy: -39.942 Base-Backbone interact. energy: 0.813 local terms energy: -52.197112 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -385.310725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.310725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.310725 (E_RNA) where: Base-Base interactions energy: -263.132 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.218 local terms energy: -121.961260 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -29.864 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -370.816792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.816792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.816792 (E_RNA) where: Base-Base interactions energy: -259.906 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.880 local terms energy: -110.031479 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -27.849 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -323.409564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.409564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.409564 (E_RNA) where: Base-Base interactions energy: -225.702 where: short stacking energy: -82.048 Base-Backbone interact. energy: -0.382 local terms energy: -97.324796 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -324.111225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.111225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.111225 (E_RNA) where: Base-Base interactions energy: -219.203 where: short stacking energy: -102.035 Base-Backbone interact. energy: -0.178 local terms energy: -104.729802 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -28.589 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -328.238501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.238501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.238501 (E_RNA) where: Base-Base interactions energy: -231.663 where: short stacking energy: -85.740 Base-Backbone interact. energy: -0.099 local terms energy: -96.476941 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -22.078 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -301.933992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.933992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.933992 (E_RNA) where: Base-Base interactions energy: -207.561 where: short stacking energy: -87.737 Base-Backbone interact. energy: -0.051 local terms energy: -94.322116 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -202.040739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.040739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.040739 (E_RNA) where: Base-Base interactions energy: -118.578 where: short stacking energy: -68.606 Base-Backbone interact. energy: -0.193 local terms energy: -83.269417 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -114.681326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.681326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.681326 (E_RNA) where: Base-Base interactions energy: -43.352 where: short stacking energy: -34.525 Base-Backbone interact. energy: -0.493 local terms energy: -70.836953 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -139.003644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.003644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.003644 (E_RNA) where: Base-Base interactions energy: -74.049 where: short stacking energy: -33.768 Base-Backbone interact. energy: -1.375 local terms energy: -63.579629 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: 0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -103.255357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.255357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.255357 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -31.173 Base-Backbone interact. energy: 1.379 local terms energy: -67.868523 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: 0.962 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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -375.586929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.586929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.586929 (E_RNA) where: Base-Base interactions energy: -259.008 where: short stacking energy: -97.805 Base-Backbone interact. energy: -0.228 local terms energy: -116.351009 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -365.810982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.810982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.810982 (E_RNA) where: Base-Base interactions energy: -259.962 where: short stacking energy: -93.400 Base-Backbone interact. energy: -0.527 local terms energy: -105.321826 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -339.897794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.897794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.897794 (E_RNA) where: Base-Base interactions energy: -219.972 where: short stacking energy: -105.127 Base-Backbone interact. energy: -0.011 local terms energy: -119.914497 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -34.347 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -323.396503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.396503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.396503 (E_RNA) where: Base-Base interactions energy: -225.220 where: short stacking energy: -81.474 Base-Backbone interact. energy: -1.265 local terms energy: -96.911630 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -18.224 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -331.586436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.586436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.586436 (E_RNA) where: Base-Base interactions energy: -228.251 where: short stacking energy: -87.726 Base-Backbone interact. energy: 0.243 local terms energy: -103.578147 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -292.301390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.301390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.301390 (E_RNA) where: Base-Base interactions energy: -197.469 where: short stacking energy: -78.803 Base-Backbone interact. energy: -0.134 local terms energy: -94.698518 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -17.273 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -233.413024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.413024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.413024 (E_RNA) where: Base-Base interactions energy: -147.525 where: short stacking energy: -68.561 Base-Backbone interact. energy: -0.215 local terms energy: -85.672939 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -140.852403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.852403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.852403 (E_RNA) where: Base-Base interactions energy: -57.783 where: short stacking energy: -49.656 Base-Backbone interact. energy: -0.125 local terms energy: -82.944603 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -10.037 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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -156.900837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.900837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.900837 (E_RNA) where: Base-Base interactions energy: -82.442 where: short stacking energy: -31.759 Base-Backbone interact. energy: 0.016 local terms energy: -74.474344 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -98.666571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.666571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.666571 (E_RNA) where: Base-Base interactions energy: -40.229 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.216 local terms energy: -58.222102 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: 1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -371.951539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.951539 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.223 local terms energy: -104.505778 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -375.491698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.491698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.491698 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -97.460 Base-Backbone interact. energy: -0.823 local terms energy: -113.216963 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -26.977 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -334.656427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.656427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.656427 (E_RNA) where: Base-Base interactions energy: -221.241 where: short stacking energy: -104.571 Base-Backbone interact. energy: -0.031 local terms energy: -113.383723 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -312.931237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.931237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.931237 (E_RNA) where: Base-Base interactions energy: -223.533 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.602 local terms energy: -88.795683 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -316.704793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.704793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.704793 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.103 local terms energy: -96.304383 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -17.518 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -292.706548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.706548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.706548 (E_RNA) where: Base-Base interactions energy: -202.706 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.334 local terms energy: -89.665934 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -207.286734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.286734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.286734 (E_RNA) where: Base-Base interactions energy: -129.453 where: short stacking energy: -64.509 Base-Backbone interact. energy: 1.309 local terms energy: -79.143048 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -7.404 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: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -182.115534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.115534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.115534 (E_RNA) where: Base-Base interactions energy: -97.885 where: short stacking energy: -53.481 Base-Backbone interact. energy: -0.121 local terms energy: -84.109416 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -11.689 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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -110.244749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.244749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.244749 (E_RNA) where: Base-Base interactions energy: -45.277 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.593 local terms energy: -64.374732 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -110.555017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.555017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.555017 (E_RNA) where: Base-Base interactions energy: -39.483 where: short stacking energy: -38.111 Base-Backbone interact. energy: -0.471 local terms energy: -70.601561 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -2.609 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: 94 Temperature: 0.900000 Total energy: -372.638033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.638033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.638033 (E_RNA) where: Base-Base interactions energy: -257.063 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.031 local terms energy: -115.544033 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -29.392 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -372.466332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.466332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.466332 (E_RNA) where: Base-Base interactions energy: -257.318 where: short stacking energy: -101.093 Base-Backbone interact. energy: 0.367 local terms energy: -115.514921 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -27.188 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: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -325.177169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.177169 (E_RNA) where: Base-Base interactions energy: -225.152 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.576 local terms energy: -99.449591 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -323.680799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.680799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.680799 (E_RNA) where: Base-Base interactions energy: -210.352 where: short stacking energy: -94.444 Base-Backbone interact. energy: 0.487 local terms energy: -113.815793 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -32.020 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -321.223548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.223548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.223548 (E_RNA) where: Base-Base interactions energy: -231.067 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.224 local terms energy: -89.932132 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -311.939055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.939055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.939055 (E_RNA) where: Base-Base interactions energy: -211.549 where: short stacking energy: -103.531 Base-Backbone interact. energy: -2.493 local terms energy: -97.896962 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -189.797178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.797178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.797178 (E_RNA) where: Base-Base interactions energy: -105.321 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.359 local terms energy: -84.116847 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -114.514019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.514019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.514019 (E_RNA) where: Base-Base interactions energy: -46.777 where: short stacking energy: -46.777 Base-Backbone interact. energy: -0.070 local terms energy: -67.667213 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -116.003094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.003094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.003094 (E_RNA) where: Base-Base interactions energy: -39.919 where: short stacking energy: -39.699 Base-Backbone interact. energy: -0.988 local terms energy: -75.096314 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -4.993 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: 94 Temperature: 1.350000 Total energy: -99.003212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.003212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.003212 (E_RNA) where: Base-Base interactions energy: -36.544 where: short stacking energy: -33.750 Base-Backbone interact. energy: -0.199 local terms energy: -62.260155 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -371.249842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.249842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.249842 (E_RNA) where: Base-Base interactions energy: -259.877 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.205 local terms energy: -111.168592 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -367.609085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.609085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.609085 (E_RNA) where: Base-Base interactions energy: -256.450 where: short stacking energy: -97.248 Base-Backbone interact. energy: -0.256 local terms energy: -110.903526 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -328.254503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.254503 (E_RNA) where: Base-Base interactions energy: -216.804 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.158 local terms energy: -111.292770 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -16.206 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -326.113046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.113046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.113046 (E_RNA) where: Base-Base interactions energy: -237.375 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.249 local terms energy: -88.489436 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -314.800413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.800413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800413 (E_RNA) where: Base-Base interactions energy: -213.140 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.031 local terms energy: -101.629888 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -305.606254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.606254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.606254 (E_RNA) where: Base-Base interactions energy: -212.249 where: short stacking energy: -92.877 Base-Backbone interact. energy: -0.014 local terms energy: -93.342833 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -202.978271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.978271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.978271 (E_RNA) where: Base-Base interactions energy: -124.450 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.328 local terms energy: -78.199932 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -130.416889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.416889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.416889 (E_RNA) where: Base-Base interactions energy: -46.118 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.195 local terms energy: -84.103790 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -10.839 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -109.120183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.120183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.120183 (E_RNA) where: Base-Base interactions energy: -54.804 where: short stacking energy: -46.969 Base-Backbone interact. energy: -0.322 local terms energy: -53.993648 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: 2.060 tors. eta vs tors. theta energy: -4.170 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -100.272090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.272090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.272090 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -40.306 Base-Backbone interact. energy: 0.236 local terms energy: -59.619284 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -371.081194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.081194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.081194 (E_RNA) where: Base-Base interactions energy: -260.320 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.337 local terms energy: -110.424435 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.387 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -368.311746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.311746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.311746 (E_RNA) where: Base-Base interactions energy: -260.457 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.638 local terms energy: -107.216939 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -331.611375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.611375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.611375 (E_RNA) where: Base-Base interactions energy: -236.170 where: short stacking energy: -87.498 Base-Backbone interact. energy: -0.495 local terms energy: -94.946426 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -329.715870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.715870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.715870 (E_RNA) where: Base-Base interactions energy: -232.968 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.108 local terms energy: -96.640060 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -23.856 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: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -317.914178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.914178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.914178 (E_RNA) where: Base-Base interactions energy: -208.740 where: short stacking energy: -100.997 Base-Backbone interact. energy: 1.545 local terms energy: -110.718892 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -313.429126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.429126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.429126 (E_RNA) where: Base-Base interactions energy: -212.622 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.253 local terms energy: -100.554604 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -202.109682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.109682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.109682 (E_RNA) where: Base-Base interactions energy: -115.406 where: short stacking energy: -62.519 Base-Backbone interact. energy: -0.262 local terms energy: -86.441245 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -160.478947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.478947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.478947 (E_RNA) where: Base-Base interactions energy: -79.601 where: short stacking energy: -52.578 Base-Backbone interact. energy: 0.410 local terms energy: -81.287970 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -132.172288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.172288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.172288 (E_RNA) where: Base-Base interactions energy: -75.380 where: short stacking energy: -36.031 Base-Backbone interact. energy: 0.098 local terms energy: -56.890299 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -111.419234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.419234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.419234 (E_RNA) where: Base-Base interactions energy: -47.248 where: short stacking energy: -40.448 Base-Backbone interact. energy: -0.298 local terms energy: -63.873030 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -367.892405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.892405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.892405 (E_RNA) where: Base-Base interactions energy: -264.273 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.159 local terms energy: -103.460419 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -339.575270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.575270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.575270 (E_RNA) where: Base-Base interactions energy: -236.515 where: short stacking energy: -93.750 Base-Backbone interact. energy: -0.143 local terms energy: -102.916951 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -22.660 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -363.195926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.195926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.195926 (E_RNA) where: Base-Base interactions energy: -258.478 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.597 local terms energy: -104.120364 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -317.203907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.203907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.203907 (E_RNA) where: Base-Base interactions energy: -207.000 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.114 local terms energy: -110.090371 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -323.712012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.712012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.712012 (E_RNA) where: Base-Base interactions energy: -223.368 where: short stacking energy: -96.381 Base-Backbone interact. energy: -0.685 local terms energy: -99.659737 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -24.838 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -297.509750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.509750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.509750 (E_RNA) where: Base-Base interactions energy: -204.905 where: short stacking energy: -89.904 Base-Backbone interact. energy: 1.506 local terms energy: -94.110986 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -25.926 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -194.614348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.614348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.614348 (E_RNA) where: Base-Base interactions energy: -120.217 where: short stacking energy: -59.607 Base-Backbone interact. energy: -0.549 local terms energy: -73.848587 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -160.824600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.824600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.824600 (E_RNA) where: Base-Base interactions energy: -91.305 where: short stacking energy: -55.995 Base-Backbone interact. energy: -0.184 local terms energy: -69.334954 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -148.009712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.009712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.009712 (E_RNA) where: Base-Base interactions energy: -72.428 where: short stacking energy: -47.268 Base-Backbone interact. energy: -0.205 local terms energy: -75.376118 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -11.842 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -117.793832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.793832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.793832 (E_RNA) where: Base-Base interactions energy: -57.860 where: short stacking energy: -48.622 Base-Backbone interact. energy: -0.308 local terms energy: -59.625453 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -373.972240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.972240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.972240 (E_RNA) where: Base-Base interactions energy: -260.583 where: short stacking energy: -95.552 Base-Backbone interact. energy: -0.338 local terms energy: -113.051259 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -335.882933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.882933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.882933 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -96.515 Base-Backbone interact. energy: 0.712 local terms energy: -108.363133 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -363.366464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.366464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.366464 (E_RNA) where: Base-Base interactions energy: -259.657 where: short stacking energy: -101.870 Base-Backbone interact. energy: -0.231 local terms energy: -103.478339 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -320.276014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.276014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.276014 (E_RNA) where: Base-Base interactions energy: -204.352 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.868 local terms energy: -115.056170 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -318.232310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.232310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.232310 (E_RNA) where: Base-Base interactions energy: -221.128 where: short stacking energy: -89.907 Base-Backbone interact. energy: -0.021 local terms energy: -97.083398 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -309.623782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.623782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.623782 (E_RNA) where: Base-Base interactions energy: -204.078 where: short stacking energy: -95.824 Base-Backbone interact. energy: -0.192 local terms energy: -105.353820 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -207.233691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.233691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.233691 (E_RNA) where: Base-Base interactions energy: -130.190 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.295 local terms energy: -76.749059 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -166.727004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.727004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.727004 (E_RNA) where: Base-Base interactions energy: -81.517 where: short stacking energy: -57.653 Base-Backbone interact. energy: -0.160 local terms energy: -85.049391 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -11.115 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -106.641032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.641032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.641032 (E_RNA) where: Base-Base interactions energy: -38.259 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.712 local terms energy: -67.670070 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -110.263763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.263763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.263763 (E_RNA) where: Base-Base interactions energy: -45.353 where: short stacking energy: -38.055 Base-Backbone interact. energy: -0.456 local terms energy: -64.455183 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -9.081 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: 99 Temperature: 0.900000 Total energy: -363.317558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.317558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.317558 (E_RNA) where: Base-Base interactions energy: -249.669 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.816 local terms energy: -112.831914 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -370.527506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.527506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.527506 (E_RNA) where: Base-Base interactions energy: -256.984 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.372 local terms energy: -113.172341 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -344.594537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.594537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.594537 (E_RNA) where: Base-Base interactions energy: -236.669 where: short stacking energy: -102.539 Base-Backbone interact. energy: -0.008 local terms energy: -107.916654 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -323.035742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.035742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.035742 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -102.325 Base-Backbone interact. energy: 0.293 local terms energy: -101.115398 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -25.697 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -326.056354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.056354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.056354 (E_RNA) where: Base-Base interactions energy: -220.064 where: short stacking energy: -102.616 Base-Backbone interact. energy: -0.006 local terms energy: -105.986849 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -313.158548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.158548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.158548 (E_RNA) where: Base-Base interactions energy: -202.991 where: short stacking energy: -95.612 Base-Backbone interact. energy: -0.996 local terms energy: -109.171061 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -28.472 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: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -208.561704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.561704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.561704 (E_RNA) where: Base-Base interactions energy: -121.023 where: short stacking energy: -52.259 Base-Backbone interact. energy: -0.139 local terms energy: -87.399537 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -154.398004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.398004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.398004 (E_RNA) where: Base-Base interactions energy: -72.537 where: short stacking energy: -45.152 Base-Backbone interact. energy: -0.404 local terms energy: -81.456724 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -119.164762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.164762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.164762 (E_RNA) where: Base-Base interactions energy: -50.881 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.438 local terms energy: -67.845606 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -128.818961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.818961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.818961 (E_RNA) where: Base-Base interactions energy: -53.826 where: short stacking energy: -32.551 Base-Backbone interact. energy: -0.246 local terms energy: -74.746306 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -370.959692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.959692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.959692 (E_RNA) where: Base-Base interactions energy: -258.095 where: short stacking energy: -108.707 Base-Backbone interact. energy: -0.879 local terms energy: -111.984934 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -359.577036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.577036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.577036 (E_RNA) where: Base-Base interactions energy: -259.365 where: short stacking energy: -94.861 Base-Backbone interact. energy: -0.528 local terms energy: -99.684326 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -329.287184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.287184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.287184 (E_RNA) where: Base-Base interactions energy: -220.659 where: short stacking energy: -96.042 Base-Backbone interact. energy: 0.097 local terms energy: -108.725639 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -326.142742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.142742 (E_RNA) where: Base-Base interactions energy: -231.350 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.411 local terms energy: -94.381544 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -314.450502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.450502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.450502 (E_RNA) where: Base-Base interactions energy: -220.590 where: short stacking energy: -87.873 Base-Backbone interact. energy: -0.949 local terms energy: -92.911508 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -299.346721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.346721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.346721 (E_RNA) where: Base-Base interactions energy: -200.020 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.206 local terms energy: -99.120240 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -227.557910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.557910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.557910 (E_RNA) where: Base-Base interactions energy: -142.054 where: short stacking energy: -60.604 Base-Backbone interact. energy: -0.061 local terms energy: -85.442560 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -12.721 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: 100 Temperature: 1.250000 Total energy: -142.105881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.105881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.105881 (E_RNA) where: Base-Base interactions energy: -78.661 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.318 local terms energy: -63.126884 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -1.969 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -140.076036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.076036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.076036 (E_RNA) where: Base-Base interactions energy: -65.210 where: short stacking energy: -36.546 Base-Backbone interact. energy: -0.415 local terms energy: -74.451377 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -3.080 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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -104.201564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.201564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.201564 (E_RNA) where: Base-Base interactions energy: -41.463 where: short stacking energy: -23.088 Base-Backbone interact. energy: -0.461 local terms energy: -62.276751 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: 4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -386.312442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.312442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.312442 (E_RNA) where: Base-Base interactions energy: -274.850 where: short stacking energy: -106.432 Base-Backbone interact. energy: -1.196 local terms energy: -110.266366 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -18.768 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: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -339.833963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.833963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.833963 (E_RNA) where: Base-Base interactions energy: -233.979 where: short stacking energy: -96.865 Base-Backbone interact. energy: -0.164 local terms energy: -105.690976 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -355.550449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.550449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.550449 (E_RNA) where: Base-Base interactions energy: -245.604 where: short stacking energy: -92.665 Base-Backbone interact. energy: -0.190 local terms energy: -109.756027 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -343.897637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.897637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.897637 (E_RNA) where: Base-Base interactions energy: -244.337 where: short stacking energy: -90.956 Base-Backbone interact. energy: -1.506 local terms energy: -98.054879 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -21.741 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -309.286997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.286997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.286997 (E_RNA) where: Base-Base interactions energy: -214.938 where: short stacking energy: -96.828 Base-Backbone interact. energy: -0.092 local terms energy: -94.257558 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -26.298 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: 101 Temperature: 1.150000 Total energy: -307.491759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.491759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.491759 (E_RNA) where: Base-Base interactions energy: -206.952 where: short stacking energy: -84.094 Base-Backbone interact. energy: 0.820 local terms energy: -101.359795 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -237.991731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.991731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.991731 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -81.297 Base-Backbone interact. energy: -0.020 local terms energy: -86.629905 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -116.783951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.783951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.783951 (E_RNA) where: Base-Base interactions energy: -42.829 where: short stacking energy: -31.518 Base-Backbone interact. energy: -0.913 local terms energy: -73.042113 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -123.823990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.823990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.823990 (E_RNA) where: Base-Base interactions energy: -55.170 where: short stacking energy: -55.270 Base-Backbone interact. energy: -0.181 local terms energy: -68.473653 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -118.302742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.302742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.302742 (E_RNA) where: Base-Base interactions energy: -46.242 where: short stacking energy: -44.269 Base-Backbone interact. energy: 3.103 local terms energy: -75.163173 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -0.480 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -369.344135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.344135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.344135 (E_RNA) where: Base-Base interactions energy: -265.362 where: short stacking energy: -94.571 Base-Backbone interact. energy: 1.308 local terms energy: -105.290416 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -336.566543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.566543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.566543 (E_RNA) where: Base-Base interactions energy: -226.816 where: short stacking energy: -99.611 Base-Backbone interact. energy: -0.905 local terms energy: -108.845936 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -27.075 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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -344.921082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.921082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.921082 (E_RNA) where: Base-Base interactions energy: -240.639 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.198 local terms energy: -104.084718 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -357.384749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.384749 (E_RNA) where: Base-Base interactions energy: -243.659 where: short stacking energy: -93.308 Base-Backbone interact. energy: -0.335 local terms energy: -113.390816 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -317.769876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.769876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.769876 (E_RNA) where: Base-Base interactions energy: -206.668 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.328 local terms energy: -110.773757 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -31.674 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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -310.831750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.831750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.831750 (E_RNA) where: Base-Base interactions energy: -210.910 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.165 local terms energy: -99.756049 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -203.599045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.599045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.599045 (E_RNA) where: Base-Base interactions energy: -122.069 where: short stacking energy: -36.978 Base-Backbone interact. energy: -1.535 local terms energy: -79.994914 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -141.307317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.307317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.307317 (E_RNA) where: Base-Base interactions energy: -63.755 where: short stacking energy: -39.893 Base-Backbone interact. energy: 0.127 local terms energy: -77.679106 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -145.878586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.878586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.878586 (E_RNA) where: Base-Base interactions energy: -87.950 where: short stacking energy: -56.055 Base-Backbone interact. energy: 0.097 local terms energy: -58.025787 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -106.515741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.515741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.515741 (E_RNA) where: Base-Base interactions energy: -37.157 where: short stacking energy: -31.356 Base-Backbone interact. energy: -0.361 local terms energy: -68.997587 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: 1.977 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: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -371.455214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.455214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.455214 (E_RNA) where: Base-Base interactions energy: -262.571 where: short stacking energy: -101.430 Base-Backbone interact. energy: -0.778 local terms energy: -108.105672 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -21.705 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -343.250042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.250042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.250042 (E_RNA) where: Base-Base interactions energy: -235.907 where: short stacking energy: -88.064 Base-Backbone interact. energy: -0.771 local terms energy: -106.571845 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -16.199 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: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -336.155675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.155675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.155675 (E_RNA) where: Base-Base interactions energy: -228.572 where: short stacking energy: -98.066 Base-Backbone interact. energy: -0.365 local terms energy: -107.218761 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -343.066887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.066887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.066887 (E_RNA) where: Base-Base interactions energy: -247.933 where: short stacking energy: -95.594 Base-Backbone interact. energy: -0.374 local terms energy: -94.759616 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -316.195944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.195944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.195944 (E_RNA) where: Base-Base interactions energy: -214.068 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.306 local terms energy: -101.821705 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -305.985975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.985975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.985975 (E_RNA) where: Base-Base interactions energy: -205.532 where: short stacking energy: -86.375 Base-Backbone interact. energy: -0.346 local terms energy: -100.108124 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -25.251 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -208.181113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.181113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.181113 (E_RNA) where: Base-Base interactions energy: -135.354 where: short stacking energy: -56.854 Base-Backbone interact. energy: 0.624 local terms energy: -73.451123 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -201.833523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.833523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.833523 (E_RNA) where: Base-Base interactions energy: -122.706 where: short stacking energy: -64.099 Base-Backbone interact. energy: 0.239 local terms energy: -79.366174 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -120.683596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.683596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.683596 (E_RNA) where: Base-Base interactions energy: -58.816 where: short stacking energy: -40.931 Base-Backbone interact. energy: 0.346 local terms energy: -62.213396 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -114.973808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.973808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.973808 (E_RNA) where: Base-Base interactions energy: -40.618 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.349 local terms energy: -74.007261 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -6.475 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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -370.436994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.436994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.436994 (E_RNA) where: Base-Base interactions energy: -260.538 where: short stacking energy: -100.552 Base-Backbone interact. energy: -0.655 local terms energy: -109.243875 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -343.952025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.952025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.952025 (E_RNA) where: Base-Base interactions energy: -239.928 where: short stacking energy: -93.813 Base-Backbone interact. energy: 1.113 local terms energy: -105.136505 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -21.687 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -368.653233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.653233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.653233 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.490 local terms energy: -104.145827 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -24.894 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -323.477441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.477441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477441 (E_RNA) where: Base-Base interactions energy: -228.572 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.107 local terms energy: -94.797554 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -307.309142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.309142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.309142 (E_RNA) where: Base-Base interactions energy: -203.748 where: short stacking energy: -96.439 Base-Backbone interact. energy: 0.403 local terms energy: -103.964406 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -308.065525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.065525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.065525 (E_RNA) where: Base-Base interactions energy: -208.116 where: short stacking energy: -103.765 Base-Backbone interact. energy: -0.088 local terms energy: -99.861764 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -211.727949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.727949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.727949 (E_RNA) where: Base-Base interactions energy: -123.967 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.962 local terms energy: -86.799688 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -12.098 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -171.621374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.621374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.621374 (E_RNA) where: Base-Base interactions energy: -92.847 where: short stacking energy: -42.739 Base-Backbone interact. energy: -0.178 local terms energy: -78.596448 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -117.858635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.858635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.858635 (E_RNA) where: Base-Base interactions energy: -42.062 where: short stacking energy: -34.721 Base-Backbone interact. energy: -0.195 local terms energy: -75.602046 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -116.346261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.346261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.346261 (E_RNA) where: Base-Base interactions energy: -52.893 where: short stacking energy: -41.867 Base-Backbone interact. energy: 1.105 local terms energy: -64.557700 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -368.546643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.546643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.546643 (E_RNA) where: Base-Base interactions energy: -265.611 where: short stacking energy: -107.877 Base-Backbone interact. energy: -0.457 local terms energy: -102.478235 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.364 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -363.299761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.299761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.299761 (E_RNA) where: Base-Base interactions energy: -252.463 where: short stacking energy: -98.432 Base-Backbone interact. energy: -0.826 local terms energy: -110.010567 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -341.330794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.330794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.330794 (E_RNA) where: Base-Base interactions energy: -241.997 where: short stacking energy: -92.139 Base-Backbone interact. energy: -0.796 local terms energy: -98.538306 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -320.538160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.538160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.538160 (E_RNA) where: Base-Base interactions energy: -219.293 where: short stacking energy: -99.883 Base-Backbone interact. energy: 0.436 local terms energy: -101.680524 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -315.105311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.105311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.105311 (E_RNA) where: Base-Base interactions energy: -212.606 where: short stacking energy: -87.628 Base-Backbone interact. energy: -2.571 local terms energy: -99.928093 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -307.181223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.181223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.181223 (E_RNA) where: Base-Base interactions energy: -205.304 where: short stacking energy: -101.076 Base-Backbone interact. energy: -0.423 local terms energy: -101.453612 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -223.469405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.469405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.469405 (E_RNA) where: Base-Base interactions energy: -137.910 where: short stacking energy: -65.749 Base-Backbone interact. energy: -0.691 local terms energy: -84.868524 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -235.377141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.377141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.377141 (E_RNA) where: Base-Base interactions energy: -153.192 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.117 local terms energy: -82.068880 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -107.343949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.343949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.343949 (E_RNA) where: Base-Base interactions energy: -40.481 where: short stacking energy: -28.414 Base-Backbone interact. energy: -0.980 local terms energy: -65.883060 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -15.130 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: 105 Temperature: 1.350000 Total energy: -106.313996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.313996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.313996 (E_RNA) where: Base-Base interactions energy: -39.632 where: short stacking energy: -39.632 Base-Backbone interact. energy: 0.017 local terms energy: -66.699640 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -373.436552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.436552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.436552 (E_RNA) where: Base-Base interactions energy: -261.122 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.279 local terms energy: -112.035611 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.985 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -363.892578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.892578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.892578 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.177 local terms energy: -106.807540 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -324.689532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.689532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.689532 (E_RNA) where: Base-Base interactions energy: -214.031 where: short stacking energy: -98.250 Base-Backbone interact. energy: -0.165 local terms energy: -110.493591 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -28.142 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -332.539724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.539724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.539724 (E_RNA) where: Base-Base interactions energy: -232.653 where: short stacking energy: -90.894 Base-Backbone interact. energy: -0.102 local terms energy: -99.784341 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -311.336396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.336396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.336396 (E_RNA) where: Base-Base interactions energy: -218.961 where: short stacking energy: -98.966 Base-Backbone interact. energy: -0.100 local terms energy: -92.274837 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -323.358694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.358694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.358694 (E_RNA) where: Base-Base interactions energy: -226.044 where: short stacking energy: -91.353 Base-Backbone interact. energy: -1.472 local terms energy: -95.842916 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -22.488 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -231.315479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.315479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.315479 (E_RNA) where: Base-Base interactions energy: -151.540 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.665 local terms energy: -79.110329 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -203.696236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.696236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.696236 (E_RNA) where: Base-Base interactions energy: -129.914 where: short stacking energy: -66.547 Base-Backbone interact. energy: -1.774 local terms energy: -72.008474 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -7.923 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: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -148.215928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.215928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.215928 (E_RNA) where: Base-Base interactions energy: -76.769 where: short stacking energy: -57.182 Base-Backbone interact. energy: -0.365 local terms energy: -71.082394 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -12.139 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: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -100.451587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.451587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.451587 (E_RNA) where: Base-Base interactions energy: -29.404 where: short stacking energy: -29.404 Base-Backbone interact. energy: 0.912 local terms energy: -71.959237 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -373.457489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.457489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.457489 (E_RNA) where: Base-Base interactions energy: -261.667 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.498 local terms energy: -111.291902 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -371.975446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.975446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.975446 (E_RNA) where: Base-Base interactions energy: -254.585 where: short stacking energy: -98.057 Base-Backbone interact. energy: -1.302 local terms energy: -116.089348 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -327.137841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.137841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.137841 (E_RNA) where: Base-Base interactions energy: -214.656 where: short stacking energy: -99.906 Base-Backbone interact. energy: -0.268 local terms energy: -112.213885 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -325.003179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.003179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.003179 (E_RNA) where: Base-Base interactions energy: -212.140 where: short stacking energy: -102.174 Base-Backbone interact. energy: -0.642 local terms energy: -112.221731 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -317.880300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.880300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.880300 (E_RNA) where: Base-Base interactions energy: -226.750 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.627 local terms energy: -90.502674 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -311.909243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.909243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.909243 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -83.211 Base-Backbone interact. energy: -0.522 local terms energy: -89.854420 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -245.868156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.868156 (E_RNA) where: Base-Base interactions energy: -158.315 where: short stacking energy: -73.225 Base-Backbone interact. energy: -0.204 local terms energy: -87.349879 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -123.098806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.098806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.098806 (E_RNA) where: Base-Base interactions energy: -43.998 where: short stacking energy: -42.264 Base-Backbone interact. energy: -0.334 local terms energy: -78.767498 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -175.781166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.781166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.781166 (E_RNA) where: Base-Base interactions energy: -101.349 where: short stacking energy: -45.738 Base-Backbone interact. energy: -1.238 local terms energy: -73.193775 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -6.270 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -94.774504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.774504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.774504 (E_RNA) where: Base-Base interactions energy: -32.085 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.358 local terms energy: -62.331079 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -8.980 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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -363.981845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.981845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.981845 (E_RNA) where: Base-Base interactions energy: -257.444 where: short stacking energy: -102.264 Base-Backbone interact. energy: -0.337 local terms energy: -106.200644 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -25.967 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: 108 Temperature: 0.950000 Total energy: -367.123895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.123895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.123895 (E_RNA) where: Base-Base interactions energy: -262.805 where: short stacking energy: -97.274 Base-Backbone interact. energy: -0.214 local terms energy: -104.105530 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -327.687080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.687080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.687080 (E_RNA) where: Base-Base interactions energy: -219.063 where: short stacking energy: -104.452 Base-Backbone interact. energy: -0.007 local terms energy: -108.617121 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -308.908592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.908592 (E_RNA) where: Base-Base interactions energy: -209.211 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.290 local terms energy: -99.407395 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -285.909105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.909105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.909105 (E_RNA) where: Base-Base interactions energy: -190.146 where: short stacking energy: -75.465 Base-Backbone interact. energy: -0.138 local terms energy: -95.625238 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -337.554313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.554313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.554313 (E_RNA) where: Base-Base interactions energy: -238.174 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.202 local terms energy: -99.177572 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -204.651652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.651652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.651652 (E_RNA) where: Base-Base interactions energy: -129.199 where: short stacking energy: -55.844 Base-Backbone interact. energy: 0.788 local terms energy: -76.240671 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -121.706814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.706814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.706814 (E_RNA) where: Base-Base interactions energy: -49.051 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.059 local terms energy: -72.596407 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -162.232871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.232871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.232871 (E_RNA) where: Base-Base interactions energy: -85.962 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.017 local terms energy: -76.253962 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -104.043145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.043145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.043145 (E_RNA) where: Base-Base interactions energy: -35.333 where: short stacking energy: -14.629 Base-Backbone interact. energy: -0.435 local terms energy: -68.275543 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -368.861284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.861284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.861284 (E_RNA) where: Base-Base interactions energy: -261.204 where: short stacking energy: -95.699 Base-Backbone interact. energy: -3.253 local terms energy: -104.404315 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -365.926417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.926417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.926417 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.259 local terms energy: -108.502548 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -315.696460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.696460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.696460 (E_RNA) where: Base-Base interactions energy: -208.851 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.917 local terms energy: -105.928205 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -306.572945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.572945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.572945 (E_RNA) where: Base-Base interactions energy: -208.313 where: short stacking energy: -83.077 Base-Backbone interact. energy: -1.025 local terms energy: -97.235220 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -311.101881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.101881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.101881 (E_RNA) where: Base-Base interactions energy: -210.622 where: short stacking energy: -99.528 Base-Backbone interact. energy: -0.083 local terms energy: -100.396752 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -203.652421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.652421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.652421 (E_RNA) where: Base-Base interactions energy: -123.258 where: short stacking energy: -57.961 Base-Backbone interact. energy: 0.347 local terms energy: -80.741916 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -311.965975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.965975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.965975 (E_RNA) where: Base-Base interactions energy: -225.042 where: short stacking energy: -85.862 Base-Backbone interact. energy: -0.293 local terms energy: -86.630924 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -10.355 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: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -142.712711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.712711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.712711 (E_RNA) where: Base-Base interactions energy: -63.704 where: short stacking energy: -45.672 Base-Backbone interact. energy: -0.070 local terms energy: -78.939492 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -6.710 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -117.748388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.748388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.748388 (E_RNA) where: Base-Base interactions energy: -52.558 where: short stacking energy: -39.756 Base-Backbone interact. energy: -1.409 local terms energy: -63.780554 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -3.917 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: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -100.729513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.729513 (E_RNA) where: Base-Base interactions energy: -24.159 where: short stacking energy: -15.689 Base-Backbone interact. energy: -0.249 local terms energy: -76.321753 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -372.771473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.771473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.771473 (E_RNA) where: Base-Base interactions energy: -262.103 where: short stacking energy: -102.852 Base-Backbone interact. energy: -1.011 local terms energy: -109.657176 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -25.554 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -362.266328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.266328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.266328 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -90.106 Base-Backbone interact. energy: -0.809 local terms energy: -110.265235 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -333.385143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.385143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.385143 (E_RNA) where: Base-Base interactions energy: -236.229 where: short stacking energy: -105.602 Base-Backbone interact. energy: -1.560 local terms energy: -95.595817 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -22.830 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -311.870452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.870452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.870452 (E_RNA) where: Base-Base interactions energy: -206.211 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.639 local terms energy: -105.020413 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -288.824882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.824882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.824882 (E_RNA) where: Base-Base interactions energy: -173.388 where: short stacking energy: -93.569 Base-Backbone interact. energy: -0.394 local terms energy: -115.042947 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -217.730948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.730948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.730948 (E_RNA) where: Base-Base interactions energy: -136.826 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.830 local terms energy: -80.074456 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -311.461590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.461590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.461590 (E_RNA) where: Base-Base interactions energy: -223.955 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.288 local terms energy: -87.218173 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -175.564582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.564582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.564582 (E_RNA) where: Base-Base interactions energy: -106.611 where: short stacking energy: -59.625 Base-Backbone interact. energy: -0.170 local terms energy: -68.784040 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -126.094713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.094713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.094713 (E_RNA) where: Base-Base interactions energy: -53.922 where: short stacking energy: -46.433 Base-Backbone interact. energy: -0.243 local terms energy: -71.929155 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -110.463837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.463837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.463837 (E_RNA) where: Base-Base interactions energy: -40.871 where: short stacking energy: -37.349 Base-Backbone interact. energy: 0.920 local terms energy: -70.512723 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -7.754 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -371.868571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.868571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.868571 (E_RNA) where: Base-Base interactions energy: -260.100 where: short stacking energy: -103.346 Base-Backbone interact. energy: -1.038 local terms energy: -110.730607 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -334.715427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.715427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.715427 (E_RNA) where: Base-Base interactions energy: -237.819 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.555 local terms energy: -96.341584 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -20.536 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -362.551660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.551660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.551660 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -94.606 Base-Backbone interact. energy: 0.545 local terms energy: -115.349113 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -29.203 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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -314.693125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.693125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.693125 (E_RNA) where: Base-Base interactions energy: -209.335 where: short stacking energy: -94.670 Base-Backbone interact. energy: -0.057 local terms energy: -105.301604 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -270.878250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.878250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.878250 (E_RNA) where: Base-Base interactions energy: -174.357 where: short stacking energy: -77.645 Base-Backbone interact. energy: -0.588 local terms energy: -95.933881 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -316.714553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714553 (E_RNA) where: Base-Base interactions energy: -213.100 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.141 local terms energy: -103.473531 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -22.295 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -213.831428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.831428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.831428 (E_RNA) where: Base-Base interactions energy: -136.202 where: short stacking energy: -71.421 Base-Backbone interact. energy: 0.069 local terms energy: -77.698614 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -165.856624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.856624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.856624 (E_RNA) where: Base-Base interactions energy: -91.242 where: short stacking energy: -42.891 Base-Backbone interact. energy: 0.787 local terms energy: -75.401093 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -174.416790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.416790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.416790 (E_RNA) where: Base-Base interactions energy: -90.778 where: short stacking energy: -54.811 Base-Backbone interact. energy: -0.161 local terms energy: -83.477850 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -10.854 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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -112.883127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.883127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.883127 (E_RNA) where: Base-Base interactions energy: -48.318 where: short stacking energy: -34.477 Base-Backbone interact. energy: -0.227 local terms energy: -64.338843 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: 4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -373.588385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.588385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.588385 (E_RNA) where: Base-Base interactions energy: -266.410 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.853 local terms energy: -106.325660 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -26.638 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -336.653236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.653236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.653236 (E_RNA) where: Base-Base interactions energy: -231.299 where: short stacking energy: -104.527 Base-Backbone interact. energy: -1.294 local terms energy: -104.060664 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -358.298540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.298540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.298540 (E_RNA) where: Base-Base interactions energy: -246.459 where: short stacking energy: -96.856 Base-Backbone interact. energy: -0.756 local terms energy: -111.083685 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -308.893625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.893625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.893625 (E_RNA) where: Base-Base interactions energy: -209.731 where: short stacking energy: -96.862 Base-Backbone interact. energy: -0.151 local terms energy: -99.011967 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -24.451 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -328.682237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.682237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.682237 (E_RNA) where: Base-Base interactions energy: -234.094 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.247 local terms energy: -94.340425 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -269.210378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.210378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.210378 (E_RNA) where: Base-Base interactions energy: -172.231 where: short stacking energy: -101.032 Base-Backbone interact. energy: -0.006 local terms energy: -96.973022 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -29.926 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -193.535383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.535383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.535383 (E_RNA) where: Base-Base interactions energy: -106.339 where: short stacking energy: -65.272 Base-Backbone interact. energy: -0.238 local terms energy: -86.959097 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -195.119887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.119887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.119887 (E_RNA) where: Base-Base interactions energy: -129.040 where: short stacking energy: -48.419 Base-Backbone interact. energy: -0.649 local terms energy: -65.430634 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -111.110795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.110795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.110795 (E_RNA) where: Base-Base interactions energy: -42.299 where: short stacking energy: -41.173 Base-Backbone interact. energy: -0.170 local terms energy: -68.641938 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -181.490039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.490039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.490039 (E_RNA) where: Base-Base interactions energy: -104.994 where: short stacking energy: -48.509 Base-Backbone interact. energy: -0.427 local terms energy: -76.068942 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -7.996 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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -377.791514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.791514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.791514 (E_RNA) where: Base-Base interactions energy: -268.528 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.278 local terms energy: -108.985610 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -27.638 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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -337.130640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.130640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.130640 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -98.639 Base-Backbone interact. energy: -0.286 local terms energy: -109.422999 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -27.859 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -370.746871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.746871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.746871 (E_RNA) where: Base-Base interactions energy: -255.876 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.981 local terms energy: -113.889044 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -326.455440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.455440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.455440 (E_RNA) where: Base-Base interactions energy: -233.174 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.187 local terms energy: -93.094949 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -300.787101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.787101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.787101 (E_RNA) where: Base-Base interactions energy: -198.106 where: short stacking energy: -87.472 Base-Backbone interact. energy: -0.142 local terms energy: -102.539634 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -17.150 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -249.713078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.713078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.713078 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -78.243 Base-Backbone interact. energy: -0.282 local terms energy: -88.749904 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -204.608062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.608062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.608062 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.451 local terms energy: -79.521267 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -129.039143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.039143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.039143 (E_RNA) where: Base-Base interactions energy: -54.735 where: short stacking energy: -52.906 Base-Backbone interact. energy: -0.150 local terms energy: -74.154493 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -9.513 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: 113 Temperature: 1.300000 Total energy: -184.727988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.727988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.727988 (E_RNA) where: Base-Base interactions energy: -120.851 where: short stacking energy: -49.558 Base-Backbone interact. energy: 0.722 local terms energy: -64.598758 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -168.817475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.817475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.817475 (E_RNA) where: Base-Base interactions energy: -98.372 where: short stacking energy: -55.490 Base-Backbone interact. energy: -0.308 local terms energy: -70.138086 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -6.475 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -362.144736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.144736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.144736 (E_RNA) where: Base-Base interactions energy: -250.954 where: short stacking energy: -95.654 Base-Backbone interact. energy: 0.008 local terms energy: -111.198763 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -327.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.008737 (E_RNA) where: Base-Base interactions energy: -224.310 where: short stacking energy: -94.055 Base-Backbone interact. energy: -1.228 local terms energy: -101.471397 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -363.832813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.832813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.832813 (E_RNA) where: Base-Base interactions energy: -249.951 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.252 local terms energy: -113.629131 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -337.013139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.013139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.013139 (E_RNA) where: Base-Base interactions energy: -237.019 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.097 local terms energy: -99.896976 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -309.628361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.628361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.628361 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -99.153 Base-Backbone interact. energy: -0.114 local terms energy: -102.887938 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -258.092697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.092697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.092697 (E_RNA) where: Base-Base interactions energy: -165.266 where: short stacking energy: -69.358 Base-Backbone interact. energy: -0.209 local terms energy: -92.616859 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -147.676045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.676045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.676045 (E_RNA) where: Base-Base interactions energy: -70.865 where: short stacking energy: -52.348 Base-Backbone interact. energy: -0.140 local terms energy: -76.670420 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -222.273617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.273617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.273617 (E_RNA) where: Base-Base interactions energy: -145.968 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.570 local terms energy: -75.735349 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -170.436168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.436168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.436168 (E_RNA) where: Base-Base interactions energy: -81.013 where: short stacking energy: -38.275 Base-Backbone interact. energy: -2.258 local terms energy: -87.164930 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -168.922309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.922309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.922309 (E_RNA) where: Base-Base interactions energy: -111.687 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.381 local terms energy: -56.854305 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -3.147 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -366.373863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.373863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.373863 (E_RNA) where: Base-Base interactions energy: -254.837 where: short stacking energy: -107.847 Base-Backbone interact. energy: -0.217 local terms energy: -111.320617 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -32.072 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -366.102822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.102822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.102822 (E_RNA) where: Base-Base interactions energy: -257.430 where: short stacking energy: -101.261 Base-Backbone interact. energy: -0.776 local terms energy: -107.896660 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -330.343324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.343324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.343324 (E_RNA) where: Base-Base interactions energy: -223.440 where: short stacking energy: -94.363 Base-Backbone interact. energy: -1.376 local terms energy: -105.527595 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -337.311702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.311702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.311702 (E_RNA) where: Base-Base interactions energy: -238.869 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.924 local terms energy: -97.518759 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -287.213854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.213854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.213854 (E_RNA) where: Base-Base interactions energy: -201.198 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.154 local terms energy: -85.861467 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -299.561602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.561602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.561602 (E_RNA) where: Base-Base interactions energy: -199.580 where: short stacking energy: -91.934 Base-Backbone interact. energy: -0.275 local terms energy: -99.706084 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -130.229464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.229464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.229464 (E_RNA) where: Base-Base interactions energy: -53.009 where: short stacking energy: -53.009 Base-Backbone interact. energy: -0.335 local terms energy: -76.885602 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -235.870459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.870459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.870459 (E_RNA) where: Base-Base interactions energy: -167.970 where: short stacking energy: -60.280 Base-Backbone interact. energy: -0.594 local terms energy: -67.306362 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -171.928893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.928893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.928893 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -47.416 Base-Backbone interact. energy: 0.443 local terms energy: -87.076768 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -170.002517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.002517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.002517 (E_RNA) where: Base-Base interactions energy: -96.584 where: short stacking energy: -51.339 Base-Backbone interact. energy: -0.412 local terms energy: -73.006250 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -367.421979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.421979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421979 (E_RNA) where: Base-Base interactions energy: -257.392 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.836 local terms energy: -109.194087 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -365.293209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.293209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.293209 (E_RNA) where: Base-Base interactions energy: -253.351 where: short stacking energy: -95.619 Base-Backbone interact. energy: -0.789 local terms energy: -111.152632 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -25.646 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -330.653603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.653603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.653603 (E_RNA) where: Base-Base interactions energy: -234.807 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.171 local terms energy: -95.675333 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -14.706 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -307.800666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.800666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.800666 (E_RNA) where: Base-Base interactions energy: -220.397 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.359 local terms energy: -87.044040 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -18.811 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: 116 Temperature: 1.100000 Total energy: -309.297711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.297711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.297711 (E_RNA) where: Base-Base interactions energy: -203.489 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.116 local terms energy: -105.692730 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -287.377182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.377182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.377182 (E_RNA) where: Base-Base interactions energy: -193.955 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.293 local terms energy: -93.129192 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -17.479 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -210.183768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.183768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.183768 (E_RNA) where: Base-Base interactions energy: -139.024 where: short stacking energy: -55.140 Base-Backbone interact. energy: 0.774 local terms energy: -71.933648 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -12.327 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -131.126965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.126965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.126965 (E_RNA) where: Base-Base interactions energy: -54.312 where: short stacking energy: -48.875 Base-Backbone interact. energy: 0.374 local terms energy: -77.189159 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -13.216 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -201.142095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.142095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.142095 (E_RNA) where: Base-Base interactions energy: -120.286 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.029 local terms energy: -80.827234 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -185.895487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.895487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.895487 (E_RNA) where: Base-Base interactions energy: -113.498 where: short stacking energy: -51.503 Base-Backbone interact. energy: -0.571 local terms energy: -71.826305 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -368.635940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.635940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.635940 (E_RNA) where: Base-Base interactions energy: -261.937 where: short stacking energy: -99.107 Base-Backbone interact. energy: -0.334 local terms energy: -106.365363 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -25.154 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -361.749459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.749459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.749459 (E_RNA) where: Base-Base interactions energy: -255.716 where: short stacking energy: -103.409 Base-Backbone interact. energy: -0.550 local terms energy: -105.483153 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -338.131914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.131914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.131914 (E_RNA) where: Base-Base interactions energy: -231.062 where: short stacking energy: -97.409 Base-Backbone interact. energy: -0.139 local terms energy: -106.931142 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -25.954 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -313.323872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.323872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.323872 (E_RNA) where: Base-Base interactions energy: -204.103 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.127 local terms energy: -109.094337 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -27.955 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: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -311.947354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.947354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.947354 (E_RNA) where: Base-Base interactions energy: -214.941 where: short stacking energy: -85.723 Base-Backbone interact. energy: -0.186 local terms energy: -96.820660 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -280.232548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.232548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.232548 (E_RNA) where: Base-Base interactions energy: -187.427 where: short stacking energy: -75.940 Base-Backbone interact. energy: -1.725 local terms energy: -91.080395 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -201.660054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.660054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.660054 (E_RNA) where: Base-Base interactions energy: -125.310 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.096 local terms energy: -76.254134 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -185.155872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.155872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.155872 (E_RNA) where: Base-Base interactions energy: -119.664 where: short stacking energy: -58.897 Base-Backbone interact. energy: -0.376 local terms energy: -65.115566 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -109.482755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.482755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.482755 (E_RNA) where: Base-Base interactions energy: -42.530 where: short stacking energy: -36.118 Base-Backbone interact. energy: 2.660 local terms energy: -69.613275 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -177.441993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.441993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.441993 (E_RNA) where: Base-Base interactions energy: -107.839 where: short stacking energy: -46.540 Base-Backbone interact. energy: -0.700 local terms energy: -68.903127 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -9.594 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -366.039437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.039437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.039437 (E_RNA) where: Base-Base interactions energy: -254.699 where: short stacking energy: -97.092 Base-Backbone interact. energy: -1.152 local terms energy: -110.188871 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -367.990932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.990932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.990932 (E_RNA) where: Base-Base interactions energy: -255.445 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.199 local terms energy: -112.347196 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -327.263319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.263319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.263319 (E_RNA) where: Base-Base interactions energy: -230.707 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.608 local terms energy: -95.947547 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -24.539 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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -284.832292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.832292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.832292 (E_RNA) where: Base-Base interactions energy: -189.064 where: short stacking energy: -91.279 Base-Backbone interact. energy: -0.675 local terms energy: -95.093357 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -22.459 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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -311.780677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.780677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.780677 (E_RNA) where: Base-Base interactions energy: -209.757 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.133 local terms energy: -101.890252 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -23.832 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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -292.915961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.915961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.915961 (E_RNA) where: Base-Base interactions energy: -205.346 where: short stacking energy: -90.763 Base-Backbone interact. energy: -0.671 local terms energy: -86.899149 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -204.915336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.915336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.915336 (E_RNA) where: Base-Base interactions energy: -124.875 where: short stacking energy: -73.890 Base-Backbone interact. energy: -0.057 local terms energy: -79.983583 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -206.111703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.111703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.111703 (E_RNA) where: Base-Base interactions energy: -118.449 where: short stacking energy: -59.141 Base-Backbone interact. energy: -0.105 local terms energy: -87.557745 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -171.371539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.371539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.371539 (E_RNA) where: Base-Base interactions energy: -107.250 where: short stacking energy: -64.902 Base-Backbone interact. energy: -0.088 local terms energy: -64.033971 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -0.689 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -110.451267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.451267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.451267 (E_RNA) where: Base-Base interactions energy: -45.566 where: short stacking energy: -41.259 Base-Backbone interact. energy: -0.186 local terms energy: -64.699425 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -368.127887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.127887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.127887 (E_RNA) where: Base-Base interactions energy: -253.862 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.513 local terms energy: -113.752711 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -362.132055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.132055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.132055 (E_RNA) where: Base-Base interactions energy: -257.108 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.765 local terms energy: -104.259231 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -336.557937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.557937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.557937 (E_RNA) where: Base-Base interactions energy: -233.581 where: short stacking energy: -106.052 Base-Backbone interact. energy: -0.206 local terms energy: -102.770889 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -307.199364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.199364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.199364 (E_RNA) where: Base-Base interactions energy: -219.288 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.269 local terms energy: -87.642006 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -276.454884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.454884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.454884 (E_RNA) where: Base-Base interactions energy: -174.871 where: short stacking energy: -88.913 Base-Backbone interact. energy: -0.634 local terms energy: -100.949453 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -16.549 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -216.284206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.284206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.284206 (E_RNA) where: Base-Base interactions energy: -131.705 where: short stacking energy: -70.620 Base-Backbone interact. energy: -1.370 local terms energy: -83.209316 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -14.842 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -290.730682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.730682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.730682 (E_RNA) where: Base-Base interactions energy: -196.132 where: short stacking energy: -82.647 Base-Backbone interact. energy: 0.160 local terms energy: -94.758707 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -206.619393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.619393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.619393 (E_RNA) where: Base-Base interactions energy: -118.623 where: short stacking energy: -52.963 Base-Backbone interact. energy: -0.206 local terms energy: -87.790426 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -171.178104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.178104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.178104 (E_RNA) where: Base-Base interactions energy: -90.160 where: short stacking energy: -49.799 Base-Backbone interact. energy: -0.081 local terms energy: -80.937025 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -106.789886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.789886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.789886 (E_RNA) where: Base-Base interactions energy: -39.036 where: short stacking energy: -24.531 Base-Backbone interact. energy: -0.173 local terms energy: -67.580892 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -371.207357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.207357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.207357 (E_RNA) where: Base-Base interactions energy: -265.301 where: short stacking energy: -99.532 Base-Backbone interact. energy: -0.279 local terms energy: -105.627089 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -26.293 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -370.228274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.228274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.228274 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.830 local terms energy: -103.235367 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -26.724 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -315.423240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.423240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.423240 (E_RNA) where: Base-Base interactions energy: -220.734 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.365 local terms energy: -94.323786 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -332.371329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.371329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.371329 (E_RNA) where: Base-Base interactions energy: -222.418 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.045 local terms energy: -109.908657 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.327 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: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -267.957709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.957709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.957709 (E_RNA) where: Base-Base interactions energy: -164.508 where: short stacking energy: -74.468 Base-Backbone interact. energy: 0.360 local terms energy: -103.810232 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -25.750 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -210.459583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.459583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.459583 (E_RNA) where: Base-Base interactions energy: -126.481 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.276 local terms energy: -83.701641 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -285.366778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.366778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.366778 (E_RNA) where: Base-Base interactions energy: -195.199 where: short stacking energy: -85.082 Base-Backbone interact. energy: -0.961 local terms energy: -89.207081 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -23.936 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: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -210.791112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.791112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.791112 (E_RNA) where: Base-Base interactions energy: -131.140 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.141 local terms energy: -79.510158 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -172.724301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.724301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.724301 (E_RNA) where: Base-Base interactions energy: -106.471 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.321 local terms energy: -65.931975 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -117.595221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.595221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.595221 (E_RNA) where: Base-Base interactions energy: -52.156 where: short stacking energy: -29.501 Base-Backbone interact. energy: -0.613 local terms energy: -64.826767 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: 5.898 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -367.013798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.013798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.013798 (E_RNA) where: Base-Base interactions energy: -250.072 where: short stacking energy: -92.858 Base-Backbone interact. energy: -0.429 local terms energy: -116.512615 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -371.162677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.162677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.162677 (E_RNA) where: Base-Base interactions energy: -264.135 where: short stacking energy: -99.972 Base-Backbone interact. energy: -3.098 local terms energy: -103.929735 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -18.158 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -332.676776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.676776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.676776 (E_RNA) where: Base-Base interactions energy: -234.954 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.743 local terms energy: -96.980116 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -11.939 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: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -326.207473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.207473 (E_RNA) where: Base-Base interactions energy: -226.528 where: short stacking energy: -81.617 Base-Backbone interact. energy: -0.707 local terms energy: -98.972582 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -16.347 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -286.460117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.460117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.460117 (E_RNA) where: Base-Base interactions energy: -185.597 where: short stacking energy: -77.590 Base-Backbone interact. energy: -0.007 local terms energy: -100.856589 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -295.170637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.170637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.170637 (E_RNA) where: Base-Base interactions energy: -199.008 where: short stacking energy: -85.753 Base-Backbone interact. energy: 0.476 local terms energy: -96.638227 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -206.698673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.698673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.698673 (E_RNA) where: Base-Base interactions energy: -128.428 where: short stacking energy: -55.974 Base-Backbone interact. energy: -1.097 local terms energy: -77.173519 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -172.443157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.443157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.443157 (E_RNA) where: Base-Base interactions energy: -86.173 where: short stacking energy: -43.800 Base-Backbone interact. energy: -0.268 local terms energy: -86.002267 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -10.063 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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -170.501898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.501898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.501898 (E_RNA) where: Base-Base interactions energy: -97.879 where: short stacking energy: -48.253 Base-Backbone interact. energy: 1.121 local terms energy: -73.744053 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -10.513 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: 121 Temperature: 1.350000 Total energy: -117.759469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.759469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.759469 (E_RNA) where: Base-Base interactions energy: -48.789 where: short stacking energy: -31.220 Base-Backbone interact. energy: -0.172 local terms energy: -68.799304 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -372.821682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.821682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.821682 (E_RNA) where: Base-Base interactions energy: -268.973 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.402 local terms energy: -103.446328 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -366.001566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.001566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.001566 (E_RNA) where: Base-Base interactions energy: -253.646 where: short stacking energy: -94.980 Base-Backbone interact. energy: -0.249 local terms energy: -112.106491 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -26.997 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -330.491410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.491410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.491410 (E_RNA) where: Base-Base interactions energy: -239.134 where: short stacking energy: -84.718 Base-Backbone interact. energy: -0.236 local terms energy: -91.121607 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -311.242492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.242492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.242492 (E_RNA) where: Base-Base interactions energy: -215.417 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.844 local terms energy: -94.981329 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -304.585711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.585711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.585711 (E_RNA) where: Base-Base interactions energy: -193.610 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.009 local terms energy: -110.966754 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -308.547800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.547800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.547800 (E_RNA) where: Base-Base interactions energy: -212.186 where: short stacking energy: -97.577 Base-Backbone interact. energy: -0.034 local terms energy: -96.327735 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -21.428 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -213.679441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.679441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.679441 (E_RNA) where: Base-Base interactions energy: -129.116 where: short stacking energy: -62.003 Base-Backbone interact. energy: -1.229 local terms energy: -83.334695 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -189.424750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.424750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.424750 (E_RNA) where: Base-Base interactions energy: -125.307 where: short stacking energy: -62.532 Base-Backbone interact. energy: -0.743 local terms energy: -63.374681 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -111.074131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.074131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.074131 (E_RNA) where: Base-Base interactions energy: -40.844 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.303 local terms energy: -69.927169 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: 0.512 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: 122 Temperature: 1.350000 Total energy: -120.292521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.292521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.292521 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -41.670 Base-Backbone interact. energy: -0.257 local terms energy: -55.989740 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: 0.463 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -370.648862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.648862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.648862 (E_RNA) where: Base-Base interactions energy: -257.256 where: short stacking energy: -95.311 Base-Backbone interact. energy: -0.622 local terms energy: -112.771087 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -337.096555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.096555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.096555 (E_RNA) where: Base-Base interactions energy: -239.149 where: short stacking energy: -92.230 Base-Backbone interact. energy: 0.280 local terms energy: -98.227465 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -21.885 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: 123 Temperature: 1.000000 Total energy: -361.828840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.828840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828840 (E_RNA) where: Base-Base interactions energy: -253.424 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.769 local terms energy: -107.636149 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -24.704 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -296.819540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.819540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.819540 (E_RNA) where: Base-Base interactions energy: -186.152 where: short stacking energy: -102.987 Base-Backbone interact. energy: -0.022 local terms energy: -110.646144 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -302.300865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.300865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.300865 (E_RNA) where: Base-Base interactions energy: -200.269 where: short stacking energy: -83.954 Base-Backbone interact. energy: -1.676 local terms energy: -100.355485 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -222.127245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.127245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.127245 (E_RNA) where: Base-Base interactions energy: -136.697 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.917 local terms energy: -84.513521 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -304.121518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.121518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.121518 (E_RNA) where: Base-Base interactions energy: -200.772 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.273 local terms energy: -103.076903 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -12.764 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -178.464550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.464550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.464550 (E_RNA) where: Base-Base interactions energy: -99.117 where: short stacking energy: -41.019 Base-Backbone interact. energy: -0.176 local terms energy: -79.171106 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -1.105 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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -122.790811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.790811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.790811 (E_RNA) where: Base-Base interactions energy: -50.262 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.159 local terms energy: -72.369722 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.965 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: 123 Temperature: 1.350000 Total energy: -118.880989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.880989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.880989 (E_RNA) where: Base-Base interactions energy: -62.329 where: short stacking energy: -50.709 Base-Backbone interact. energy: -0.299 local terms energy: -56.253368 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -5.234 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -352.849967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.849967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.849967 (E_RNA) where: Base-Base interactions energy: -250.122 where: short stacking energy: -99.390 Base-Backbone interact. energy: -1.184 local terms energy: -101.544041 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -365.190023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.190023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.190023 (E_RNA) where: Base-Base interactions energy: -254.674 where: short stacking energy: -100.519 Base-Backbone interact. energy: -0.262 local terms energy: -110.253387 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -357.146137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.146137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.146137 (E_RNA) where: Base-Base interactions energy: -250.692 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.330 local terms energy: -106.124657 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -324.168752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.168752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.168752 (E_RNA) where: Base-Base interactions energy: -210.535 where: short stacking energy: -103.455 Base-Backbone interact. energy: 0.046 local terms energy: -113.679943 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -301.423686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.423686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.423686 (E_RNA) where: Base-Base interactions energy: -214.901 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.372 local terms energy: -86.151077 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -218.439341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.439341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.439341 (E_RNA) where: Base-Base interactions energy: -138.500 where: short stacking energy: -59.635 Base-Backbone interact. energy: 0.656 local terms energy: -80.595662 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -255.724967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.724967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.724967 (E_RNA) where: Base-Base interactions energy: -159.187 where: short stacking energy: -72.568 Base-Backbone interact. energy: -1.624 local terms energy: -94.913662 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -185.734195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.734195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.734195 (E_RNA) where: Base-Base interactions energy: -109.446 where: short stacking energy: -48.553 Base-Backbone interact. energy: -0.168 local terms energy: -76.120123 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -129.334050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.334050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.334050 (E_RNA) where: Base-Base interactions energy: -55.621 where: short stacking energy: -38.721 Base-Backbone interact. energy: 0.148 local terms energy: -73.861414 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: 0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -107.964938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.964938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.964938 (E_RNA) where: Base-Base interactions energy: -57.139 where: short stacking energy: -27.727 Base-Backbone interact. energy: -0.180 local terms energy: -50.645653 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: 2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -354.065883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.065883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.065883 (E_RNA) where: Base-Base interactions energy: -245.352 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.105 local terms energy: -108.608278 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -22.745 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -374.317881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.317881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.317881 (E_RNA) where: Base-Base interactions energy: -269.504 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.077 local terms energy: -104.737409 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.115 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -366.257818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.257818 (E_RNA) where: Base-Base interactions energy: -249.138 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.297 local terms energy: -116.822433 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -27.566 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: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -325.734288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.734288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.734288 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -105.959 Base-Backbone interact. energy: 0.563 local terms energy: -115.391161 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.193 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: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -306.024585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.024585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.024585 (E_RNA) where: Base-Base interactions energy: -212.832 where: short stacking energy: -90.701 Base-Backbone interact. energy: -0.682 local terms energy: -92.510184 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -248.943771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.943771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.943771 (E_RNA) where: Base-Base interactions energy: -163.368 where: short stacking energy: -80.895 Base-Backbone interact. energy: -0.097 local terms energy: -85.478936 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -223.769178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.769178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.769178 (E_RNA) where: Base-Base interactions energy: -140.610 where: short stacking energy: -58.066 Base-Backbone interact. energy: -1.024 local terms energy: -82.135436 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -186.960476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.960476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.960476 (E_RNA) where: Base-Base interactions energy: -110.669 where: short stacking energy: -49.176 Base-Backbone interact. energy: -0.405 local terms energy: -75.886372 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -4.566 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: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -139.267123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.267123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.267123 (E_RNA) where: Base-Base interactions energy: -67.722 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.299 local terms energy: -71.245649 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -9.534 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -107.752408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.752408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.752408 (E_RNA) where: Base-Base interactions energy: -49.082 where: short stacking energy: -34.093 Base-Backbone interact. energy: -0.096 local terms energy: -58.574318 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -375.283339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.283339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.283339 (E_RNA) where: Base-Base interactions energy: -265.812 where: short stacking energy: -102.863 Base-Backbone interact. energy: 0.010 local terms energy: -109.481110 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -28.626 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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -341.617323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.617323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.617323 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.423 local terms energy: -100.498917 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -360.328879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.328879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.328879 (E_RNA) where: Base-Base interactions energy: -251.972 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.194 local terms energy: -108.163454 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -12.542 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -315.326745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.326745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.326745 (E_RNA) where: Base-Base interactions energy: -208.668 where: short stacking energy: -101.024 Base-Backbone interact. energy: -0.318 local terms energy: -106.340134 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -31.999 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -326.073283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.073283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.073283 (E_RNA) where: Base-Base interactions energy: -220.069 where: short stacking energy: -95.960 Base-Backbone interact. energy: -0.140 local terms energy: -105.864322 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -12.214 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -269.888702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.888702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.888702 (E_RNA) where: Base-Base interactions energy: -170.410 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.645 local terms energy: -98.833522 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -192.938680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.938680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.938680 (E_RNA) where: Base-Base interactions energy: -125.306 where: short stacking energy: -56.890 Base-Backbone interact. energy: 0.177 local terms energy: -67.809662 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -185.971809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.971809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.971809 (E_RNA) where: Base-Base interactions energy: -116.757 where: short stacking energy: -51.061 Base-Backbone interact. energy: -0.320 local terms energy: -68.895114 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -107.608188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.608188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.608188 (E_RNA) where: Base-Base interactions energy: -39.374 where: short stacking energy: -39.214 Base-Backbone interact. energy: -0.851 local terms energy: -67.383393 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -138.865774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.865774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.865774 (E_RNA) where: Base-Base interactions energy: -72.503 where: short stacking energy: -29.019 Base-Backbone interact. energy: 0.350 local terms energy: -66.712070 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -370.642009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.642009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.642009 (E_RNA) where: Base-Base interactions energy: -256.585 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.319 local terms energy: -113.737765 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -29.156 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -358.346689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.346689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.346689 (E_RNA) where: Base-Base interactions energy: -249.937 where: short stacking energy: -106.270 Base-Backbone interact. energy: -1.573 local terms energy: -106.836476 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -24.012 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -340.585085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.585085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.585085 (E_RNA) where: Base-Base interactions energy: -248.993 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.145 local terms energy: -91.447086 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -23.894 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -320.418289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.418289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.418289 (E_RNA) where: Base-Base interactions energy: -222.718 where: short stacking energy: -89.547 Base-Backbone interact. energy: -0.153 local terms energy: -97.546570 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -308.882311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.882311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.882311 (E_RNA) where: Base-Base interactions energy: -200.703 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.209 local terms energy: -107.970524 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -29.083 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: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -258.200577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.200577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.200577 (E_RNA) where: Base-Base interactions energy: -160.916 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.103 local terms energy: -97.181980 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -187.258098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.258098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.258098 (E_RNA) where: Base-Base interactions energy: -115.459 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.221 local terms energy: -71.578635 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -3.124 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: 127 Temperature: 1.250000 Total energy: -196.446205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.446205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.446205 (E_RNA) where: Base-Base interactions energy: -119.251 where: short stacking energy: -56.557 Base-Backbone interact. energy: 0.143 local terms energy: -77.337722 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -101.695898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.695898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695898 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -38.390 Base-Backbone interact. energy: -0.104 local terms energy: -62.811762 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -2.219 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -158.168563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.168563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.168563 (E_RNA) where: Base-Base interactions energy: -90.113 where: short stacking energy: -48.826 Base-Backbone interact. energy: -0.226 local terms energy: -67.829068 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -5.854 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -380.958017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.958017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.958017 (E_RNA) where: Base-Base interactions energy: -271.522 where: short stacking energy: -102.407 Base-Backbone interact. energy: -1.280 local terms energy: -108.155824 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -15.458 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: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -358.986577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.986577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.986577 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -104.053 Base-Backbone interact. energy: -0.256 local terms energy: -111.276294 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -16.002 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -333.948259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.948259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.948259 (E_RNA) where: Base-Base interactions energy: -228.696 where: short stacking energy: -96.414 Base-Backbone interact. energy: -0.691 local terms energy: -104.561389 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -332.564716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.564716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.564716 (E_RNA) where: Base-Base interactions energy: -237.639 where: short stacking energy: -94.130 Base-Backbone interact. energy: -0.940 local terms energy: -93.985947 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -334.334076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.334076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.334076 (E_RNA) where: Base-Base interactions energy: -229.166 where: short stacking energy: -105.698 Base-Backbone interact. energy: -0.044 local terms energy: -105.124278 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -29.971 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -270.894485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.894485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.894485 (E_RNA) where: Base-Base interactions energy: -175.398 where: short stacking energy: -86.635 Base-Backbone interact. energy: 0.399 local terms energy: -95.895635 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -255.324164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.324164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.324164 (E_RNA) where: Base-Base interactions energy: -176.911 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.219 local terms energy: -78.193309 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -16.111 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: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -185.069121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.069121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.069121 (E_RNA) where: Base-Base interactions energy: -111.888 where: short stacking energy: -53.157 Base-Backbone interact. energy: 3.635 local terms energy: -76.815612 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -156.402312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.402312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.402312 (E_RNA) where: Base-Base interactions energy: -79.000 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.419 local terms energy: -76.982979 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -5.167 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -121.236938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.236938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.236938 (E_RNA) where: Base-Base interactions energy: -50.210 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.186 local terms energy: -70.840312 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -378.314695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.314695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.314695 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -93.394 Base-Backbone interact. energy: -0.298 local terms energy: -117.329591 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -26.148 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: 129 Temperature: 0.950000 Total energy: -365.366301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.366301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366301 (E_RNA) where: Base-Base interactions energy: -253.050 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.298 local terms energy: -112.018323 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -331.769241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.769241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.769241 (E_RNA) where: Base-Base interactions energy: -227.932 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.168 local terms energy: -103.669935 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -322.397455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.397455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.397455 (E_RNA) where: Base-Base interactions energy: -217.036 where: short stacking energy: -106.166 Base-Backbone interact. energy: -0.631 local terms energy: -104.731156 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -32.614 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -326.166063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.166063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.166063 (E_RNA) where: Base-Base interactions energy: -229.416 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.314 local terms energy: -96.436208 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -265.476914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.476914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476914 (E_RNA) where: Base-Base interactions energy: -180.838 where: short stacking energy: -76.908 Base-Backbone interact. energy: -0.462 local terms energy: -84.177312 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -11.043 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -251.664670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.664670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.664670 (E_RNA) where: Base-Base interactions energy: -160.518 where: short stacking energy: -75.231 Base-Backbone interact. energy: -0.209 local terms energy: -90.937642 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -176.136829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.136829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.136829 (E_RNA) where: Base-Base interactions energy: -103.232 where: short stacking energy: -63.228 Base-Backbone interact. energy: 0.013 local terms energy: -72.917999 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -148.955217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.955217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.955217 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.097 local terms energy: -83.312875 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -16.992 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: 129 Temperature: 1.350000 Total energy: -116.841789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.841789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.841789 (E_RNA) where: Base-Base interactions energy: -45.324 where: short stacking energy: -42.272 Base-Backbone interact. energy: -0.223 local terms energy: -71.293912 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -363.910853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.910853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.910853 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -105.251 Base-Backbone interact. energy: -0.079 local terms energy: -112.908678 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -356.987806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.987806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.987806 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -92.880 Base-Backbone interact. energy: 1.461 local terms energy: -111.976845 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -330.571036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.571036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.571036 (E_RNA) where: Base-Base interactions energy: -222.539 where: short stacking energy: -112.031 Base-Backbone interact. energy: -0.132 local terms energy: -107.900652 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -30.043 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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -330.400888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.400888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.400888 (E_RNA) where: Base-Base interactions energy: -229.635 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.392 local terms energy: -100.374038 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -337.415255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.415255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.415255 (E_RNA) where: Base-Base interactions energy: -240.978 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.529 local terms energy: -95.908447 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -322.711308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.711308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.711308 (E_RNA) where: Base-Base interactions energy: -224.255 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.297 local terms energy: -98.159348 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -13.633 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: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -252.805996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.805996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.805996 (E_RNA) where: Base-Base interactions energy: -164.017 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.821 local terms energy: -87.967987 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -216.965453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.965453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.965453 (E_RNA) where: Base-Base interactions energy: -131.942 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.087 local terms energy: -84.936294 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -155.996441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.996441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.996441 (E_RNA) where: Base-Base interactions energy: -67.678 where: short stacking energy: -53.776 Base-Backbone interact. energy: 0.175 local terms energy: -88.493516 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -12.692 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -114.478446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.478446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.478446 (E_RNA) where: Base-Base interactions energy: -37.809 where: short stacking energy: -33.703 Base-Backbone interact. energy: 1.193 local terms energy: -77.862807 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -368.121300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.121300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.121300 (E_RNA) where: Base-Base interactions energy: -254.769 where: short stacking energy: -105.818 Base-Backbone interact. energy: -0.916 local terms energy: -112.436743 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.486 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: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -336.675654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.675654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.675654 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.059 local terms energy: -109.138548 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -362.008251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.008251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.008251 (E_RNA) where: Base-Base interactions energy: -263.433 where: short stacking energy: -101.023 Base-Backbone interact. energy: -0.200 local terms energy: -98.375594 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -348.736987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.736987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.736987 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -88.008 Base-Backbone interact. energy: -0.894 local terms energy: -101.505336 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -319.236031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.236031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.236031 (E_RNA) where: Base-Base interactions energy: -216.153 where: short stacking energy: -92.043 Base-Backbone interact. energy: -0.229 local terms energy: -102.854149 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -256.049768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.049768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.049768 (E_RNA) where: Base-Base interactions energy: -169.759 where: short stacking energy: -76.495 Base-Backbone interact. energy: -0.491 local terms energy: -85.800367 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -17.715 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -315.755709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.755709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.755709 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.326 local terms energy: -92.417434 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -187.194346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.194346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.194346 (E_RNA) where: Base-Base interactions energy: -114.076 where: short stacking energy: -47.287 Base-Backbone interact. energy: 0.123 local terms energy: -73.241157 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -121.490154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.490154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.490154 (E_RNA) where: Base-Base interactions energy: -60.487 where: short stacking energy: -52.366 Base-Backbone interact. energy: -0.094 local terms energy: -60.909653 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -114.965489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.965489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.965489 (E_RNA) where: Base-Base interactions energy: -50.689 where: short stacking energy: -37.150 Base-Backbone interact. energy: 1.519 local terms energy: -65.795777 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -357.702863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.702863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.702863 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -98.875 Base-Backbone interact. energy: 0.814 local terms energy: -106.584455 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -334.586375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.586375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.586375 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -101.173 Base-Backbone interact. energy: -1.657 local terms energy: -122.310733 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -362.521295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.521295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.521295 (E_RNA) where: Base-Base interactions energy: -257.370 where: short stacking energy: -98.709 Base-Backbone interact. energy: -0.856 local terms energy: -104.295219 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -25.695 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -361.607311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.607311 (E_RNA) where: Base-Base interactions energy: -253.090 where: short stacking energy: -95.668 Base-Backbone interact. energy: 0.059 local terms energy: -108.576736 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -25.084 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -304.675415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.675415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.675415 (E_RNA) where: Base-Base interactions energy: -206.387 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.760 local terms energy: -97.528448 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -268.438185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.438185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.438185 (E_RNA) where: Base-Base interactions energy: -161.761 where: short stacking energy: -78.769 Base-Backbone interact. energy: -0.339 local terms energy: -106.338768 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -280.184612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.184612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.184612 (E_RNA) where: Base-Base interactions energy: -200.035 where: short stacking energy: -66.197 Base-Backbone interact. energy: -0.286 local terms energy: -79.863423 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -10.930 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -206.253992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.253992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.253992 (E_RNA) where: Base-Base interactions energy: -129.716 where: short stacking energy: -63.035 Base-Backbone interact. energy: 2.208 local terms energy: -78.746631 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -121.622677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.622677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.622677 (E_RNA) where: Base-Base interactions energy: -62.637 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.718 local terms energy: -58.267300 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: 4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -108.802998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.802998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.802998 (E_RNA) where: Base-Base interactions energy: -36.365 where: short stacking energy: -36.365 Base-Backbone interact. energy: -0.296 local terms energy: -72.141222 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -14.581 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: 133 Temperature: 0.900000 Total energy: -372.743641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.743641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.743641 (E_RNA) where: Base-Base interactions energy: -257.633 where: short stacking energy: -109.687 Base-Backbone interact. energy: -0.106 local terms energy: -115.004364 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -14.421 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: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -370.490704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.490704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.490704 (E_RNA) where: Base-Base interactions energy: -253.709 where: short stacking energy: -96.777 Base-Backbone interact. energy: -0.157 local terms energy: -116.624819 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.805 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -323.308822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.308822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.308822 (E_RNA) where: Base-Base interactions energy: -213.150 where: short stacking energy: -93.835 Base-Backbone interact. energy: -0.296 local terms energy: -109.863077 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -366.523753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.523753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.523753 (E_RNA) where: Base-Base interactions energy: -248.508 where: short stacking energy: -90.544 Base-Backbone interact. energy: -0.676 local terms energy: -117.339734 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -296.946887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.946887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.946887 (E_RNA) where: Base-Base interactions energy: -210.047 where: short stacking energy: -90.138 Base-Backbone interact. energy: -0.127 local terms energy: -86.772918 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -288.705858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.705858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.705858 (E_RNA) where: Base-Base interactions energy: -198.939 where: short stacking energy: -83.788 Base-Backbone interact. energy: -1.182 local terms energy: -88.584841 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -254.079288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.079288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.079288 (E_RNA) where: Base-Base interactions energy: -160.100 where: short stacking energy: -75.777 Base-Backbone interact. energy: -0.698 local terms energy: -93.281717 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -199.207515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.207515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.207515 (E_RNA) where: Base-Base interactions energy: -123.872 where: short stacking energy: -49.883 Base-Backbone interact. energy: -0.394 local terms energy: -74.941039 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -109.067387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067387 (E_RNA) where: Base-Base interactions energy: -41.401 where: short stacking energy: -34.153 Base-Backbone interact. energy: -0.218 local terms energy: -67.448952 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -101.665215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.665215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.665215 (E_RNA) where: Base-Base interactions energy: -32.640 where: short stacking energy: -32.640 Base-Backbone interact. energy: -0.103 local terms energy: -68.922571 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -1.855 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -377.648103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.648103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.648103 (E_RNA) where: Base-Base interactions energy: -260.480 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.740 local terms energy: -116.428348 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -26.514 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: 134 Temperature: 0.950000 Total energy: -364.824324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.824324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.824324 (E_RNA) where: Base-Base interactions energy: -253.932 where: short stacking energy: -112.101 Base-Backbone interact. energy: -0.531 local terms energy: -110.361319 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -18.710 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -344.482713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.482713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.482713 (E_RNA) where: Base-Base interactions energy: -247.939 where: short stacking energy: -92.628 Base-Backbone interact. energy: 0.818 local terms energy: -97.362262 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -331.039751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.039751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.039751 (E_RNA) where: Base-Base interactions energy: -234.461 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.103 local terms energy: -96.476040 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -7.177 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -293.619542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.619542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.619542 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -83.874 Base-Backbone interact. energy: -0.202 local terms energy: -96.515886 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -284.697734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.697734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.697734 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.650 local terms energy: -88.236790 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -13.206 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -182.980723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.980723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.980723 (E_RNA) where: Base-Base interactions energy: -97.317 where: short stacking energy: -55.326 Base-Backbone interact. energy: -0.077 local terms energy: -85.586568 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -8.553 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -240.025556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.025556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.025556 (E_RNA) where: Base-Base interactions energy: -152.198 where: short stacking energy: -67.342 Base-Backbone interact. energy: -0.151 local terms energy: -87.676320 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -104.608735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.608735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.608735 (E_RNA) where: Base-Base interactions energy: -49.397 where: short stacking energy: -39.423 Base-Backbone interact. energy: 1.859 local terms energy: -57.070919 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: 3.594 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: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -99.154805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.154805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.154805 (E_RNA) where: Base-Base interactions energy: -34.010 where: short stacking energy: -27.853 Base-Backbone interact. energy: 0.371 local terms energy: -65.516085 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -377.760105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.760105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.760105 (E_RNA) where: Base-Base interactions energy: -262.832 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.282 local terms energy: -114.645617 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -359.642528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.642528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.642528 (E_RNA) where: Base-Base interactions energy: -259.533 where: short stacking energy: -96.339 Base-Backbone interact. energy: -0.152 local terms energy: -99.957283 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -22.249 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: 135 Temperature: 1.000000 Total energy: -354.029011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.029011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.029011 (E_RNA) where: Base-Base interactions energy: -247.206 where: short stacking energy: -95.487 Base-Backbone interact. energy: -0.185 local terms energy: -106.637810 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -327.811998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.811998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.811998 (E_RNA) where: Base-Base interactions energy: -219.366 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.104 local terms energy: -108.342635 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -30.856 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -291.255901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.255901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.255901 (E_RNA) where: Base-Base interactions energy: -194.209 where: short stacking energy: -82.096 Base-Backbone interact. energy: -0.532 local terms energy: -96.515262 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -283.190847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.190847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.190847 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -76.814 Base-Backbone interact. energy: 1.141 local terms energy: -88.215153 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -179.987833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.987833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.987833 (E_RNA) where: Base-Base interactions energy: -103.079 where: short stacking energy: -38.133 Base-Backbone interact. energy: 0.618 local terms energy: -77.527051 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -5.976 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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -239.727491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.727491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.727491 (E_RNA) where: Base-Base interactions energy: -149.039 where: short stacking energy: -67.819 Base-Backbone interact. energy: 0.879 local terms energy: -91.567285 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -95.687319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.687319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.687319 (E_RNA) where: Base-Base interactions energy: -37.212 where: short stacking energy: -31.779 Base-Backbone interact. energy: 1.303 local terms energy: -59.778504 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: 3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -105.271953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.271953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.271953 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -31.699 Base-Backbone interact. energy: -0.652 local terms energy: -62.634588 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -7.649 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -359.881661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.881661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.881661 (E_RNA) where: Base-Base interactions energy: -260.767 where: short stacking energy: -92.118 Base-Backbone interact. energy: -1.317 local terms energy: -97.797444 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -349.105667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.105667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.105667 (E_RNA) where: Base-Base interactions energy: -243.727 where: short stacking energy: -94.197 Base-Backbone interact. energy: -0.211 local terms energy: -105.168308 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -24.557 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -361.306932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.306932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.306932 (E_RNA) where: Base-Base interactions energy: -251.332 where: short stacking energy: -98.848 Base-Backbone interact. energy: -0.534 local terms energy: -109.441491 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -316.250209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.250209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.250209 (E_RNA) where: Base-Base interactions energy: -210.345 where: short stacking energy: -106.531 Base-Backbone interact. energy: -0.450 local terms energy: -105.455514 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -307.548666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.548666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.548666 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -96.230 Base-Backbone interact. energy: -0.373 local terms energy: -93.339486 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -13.480 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -281.598719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.598719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.598719 (E_RNA) where: Base-Base interactions energy: -195.894 where: short stacking energy: -78.409 Base-Backbone interact. energy: -0.162 local terms energy: -85.543364 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -246.549615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.549615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.549615 (E_RNA) where: Base-Base interactions energy: -155.775 where: short stacking energy: -75.980 Base-Backbone interact. energy: -0.286 local terms energy: -90.488487 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -11.704 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -190.453795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.453795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.453795 (E_RNA) where: Base-Base interactions energy: -118.034 where: short stacking energy: -64.195 Base-Backbone interact. energy: -0.381 local terms energy: -72.038056 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -113.281983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.281983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.281983 (E_RNA) where: Base-Base interactions energy: -41.956 where: short stacking energy: -41.956 Base-Backbone interact. energy: -0.269 local terms energy: -71.056168 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -113.703918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.703918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.703918 (E_RNA) where: Base-Base interactions energy: -53.461 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.198 local terms energy: -60.045025 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -376.988302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.988302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.988302 (E_RNA) where: Base-Base interactions energy: -262.097 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.504 local terms energy: -114.387059 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.268 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: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -361.026932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.026932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.026932 (E_RNA) where: Base-Base interactions energy: -251.925 where: short stacking energy: -93.037 Base-Backbone interact. energy: -0.915 local terms energy: -108.186111 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -24.195 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -356.305774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.305774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.305774 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -90.093 Base-Backbone interact. energy: 1.365 local terms energy: -106.671737 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -12.833 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -304.898145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.898145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.898145 (E_RNA) where: Base-Base interactions energy: -201.752 where: short stacking energy: -73.272 Base-Backbone interact. energy: -0.434 local terms energy: -102.712265 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -324.265709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.265709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.265709 (E_RNA) where: Base-Base interactions energy: -213.506 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.435 local terms energy: -110.324327 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -294.166281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.166281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166281 (E_RNA) where: Base-Base interactions energy: -190.880 where: short stacking energy: -82.467 Base-Backbone interact. energy: -0.856 local terms energy: -102.430092 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -245.381721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.381721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.381721 (E_RNA) where: Base-Base interactions energy: -158.198 where: short stacking energy: -71.160 Base-Backbone interact. energy: -0.483 local terms energy: -86.700777 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -194.891910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.891910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.891910 (E_RNA) where: Base-Base interactions energy: -114.478 where: short stacking energy: -49.582 Base-Backbone interact. energy: -0.089 local terms energy: -80.325337 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -110.446508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.446508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.446508 (E_RNA) where: Base-Base interactions energy: -41.798 where: short stacking energy: -32.741 Base-Backbone interact. energy: -0.166 local terms energy: -68.483307 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -2.559 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -102.165578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.165578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165578 (E_RNA) where: Base-Base interactions energy: -38.267 where: short stacking energy: -37.792 Base-Backbone interact. energy: -0.307 local terms energy: -63.591956 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -2.736 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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -371.328162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.328162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.328162 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -96.789 Base-Backbone interact. energy: -1.036 local terms energy: -110.130706 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -23.647 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: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -362.000433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.000433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.000433 (E_RNA) where: Base-Base interactions energy: -250.660 where: short stacking energy: -97.928 Base-Backbone interact. energy: -2.696 local terms energy: -108.644619 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -29.361 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -357.126451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.126451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.126451 (E_RNA) where: Base-Base interactions energy: -261.337 where: short stacking energy: -102.603 Base-Backbone interact. energy: -0.979 local terms energy: -94.810310 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -305.637471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.637471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.637471 (E_RNA) where: Base-Base interactions energy: -215.880 where: short stacking energy: -76.981 Base-Backbone interact. energy: -0.355 local terms energy: -89.402223 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -15.853 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -319.717016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.717016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.717016 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -97.382 Base-Backbone interact. energy: -0.168 local terms energy: -108.424210 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -28.690 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: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -302.646622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.646622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.646622 (E_RNA) where: Base-Base interactions energy: -204.738 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.625 local terms energy: -97.283807 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -238.166015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.166015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.166015 (E_RNA) where: Base-Base interactions energy: -149.609 where: short stacking energy: -70.738 Base-Backbone interact. energy: -0.367 local terms energy: -88.189758 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -11.339 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -207.195616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.195616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.195616 (E_RNA) where: Base-Base interactions energy: -121.025 where: short stacking energy: -62.061 Base-Backbone interact. energy: -0.262 local terms energy: -85.908947 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -118.343643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.343643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.343643 (E_RNA) where: Base-Base interactions energy: -51.596 where: short stacking energy: -34.346 Base-Backbone interact. energy: -1.382 local terms energy: -65.365360 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -121.840149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.840149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.840149 (E_RNA) where: Base-Base interactions energy: -57.157 where: short stacking energy: -36.606 Base-Backbone interact. energy: -0.393 local terms energy: -64.290177 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -9.415 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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -377.725698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.725698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.725698 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.609 local terms energy: -115.403786 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -363.861329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.861329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.861329 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.533 local terms energy: -101.706421 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -25.866 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -351.784923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.784923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.784923 (E_RNA) where: Base-Base interactions energy: -250.058 where: short stacking energy: -90.019 Base-Backbone interact. energy: -0.468 local terms energy: -101.258940 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -316.718484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.718484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.718484 (E_RNA) where: Base-Base interactions energy: -223.864 where: short stacking energy: -90.594 Base-Backbone interact. energy: -0.386 local terms energy: -92.468295 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -300.626230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.626230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.626230 (E_RNA) where: Base-Base interactions energy: -204.732 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.022 local terms energy: -95.872567 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -318.978073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.978073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.978073 (E_RNA) where: Base-Base interactions energy: -215.029 where: short stacking energy: -94.056 Base-Backbone interact. energy: -0.156 local terms energy: -103.793733 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -247.939465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.939465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.939465 (E_RNA) where: Base-Base interactions energy: -168.994 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.481 local terms energy: -78.464617 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -205.264027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.264027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.264027 (E_RNA) where: Base-Base interactions energy: -126.113 where: short stacking energy: -53.286 Base-Backbone interact. energy: 3.253 local terms energy: -82.404605 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -124.579767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.579767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.579767 (E_RNA) where: Base-Base interactions energy: -45.166 where: short stacking energy: -40.814 Base-Backbone interact. energy: -0.073 local terms energy: -79.341270 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -117.784992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.784992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.784992 (E_RNA) where: Base-Base interactions energy: -41.009 where: short stacking energy: -41.009 Base-Backbone interact. energy: -0.036 local terms energy: -76.740613 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -363.327899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.327899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.327899 (E_RNA) where: Base-Base interactions energy: -254.946 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.716 local terms energy: -107.665739 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -363.952000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.952000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.952000 (E_RNA) where: Base-Base interactions energy: -260.340 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.216 local terms energy: -103.396670 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -351.674438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.674438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.674438 (E_RNA) where: Base-Base interactions energy: -245.563 where: short stacking energy: -96.662 Base-Backbone interact. energy: -0.435 local terms energy: -105.676322 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -307.126628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.126628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.126628 (E_RNA) where: Base-Base interactions energy: -207.930 where: short stacking energy: -84.416 Base-Backbone interact. energy: -0.375 local terms energy: -98.822332 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -16.601 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -321.662760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.662760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.662760 (E_RNA) where: Base-Base interactions energy: -217.912 where: short stacking energy: -92.426 Base-Backbone interact. energy: -0.460 local terms energy: -103.291004 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -27.193 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: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -272.622977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.622977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.622977 (E_RNA) where: Base-Base interactions energy: -168.124 where: short stacking energy: -93.202 Base-Backbone interact. energy: -0.066 local terms energy: -104.432462 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -246.022804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.022804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.022804 (E_RNA) where: Base-Base interactions energy: -156.370 where: short stacking energy: -67.562 Base-Backbone interact. energy: -0.225 local terms energy: -89.428216 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -19.343 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -200.690525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.690525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.690525 (E_RNA) where: Base-Base interactions energy: -132.374 where: short stacking energy: -69.929 Base-Backbone interact. energy: 1.193 local terms energy: -69.508893 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -138.371588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.371588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.371588 (E_RNA) where: Base-Base interactions energy: -56.439 where: short stacking energy: -38.728 Base-Backbone interact. energy: 0.275 local terms energy: -82.208489 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -4.689 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: 140 Temperature: 1.350000 Total energy: -97.544249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.544249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.544249 (E_RNA) where: Base-Base interactions energy: -32.004 where: short stacking energy: -31.921 Base-Backbone interact. energy: -0.393 local terms energy: -65.147507 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -365.473659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.473659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.473659 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.903 local terms energy: -111.889543 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -25.305 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -363.743259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.743259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.743259 (E_RNA) where: Base-Base interactions energy: -262.844 where: short stacking energy: -97.779 Base-Backbone interact. energy: -0.855 local terms energy: -100.044242 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -361.679951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.679951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.679951 (E_RNA) where: Base-Base interactions energy: -261.015 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.789 local terms energy: -99.875361 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -323.728058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.728058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.728058 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -87.137 Base-Backbone interact. energy: -0.272 local terms energy: -105.565437 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -283.878112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.878112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.878112 (E_RNA) where: Base-Base interactions energy: -197.282 where: short stacking energy: -70.857 Base-Backbone interact. energy: -0.618 local terms energy: -85.978577 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -273.116230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.116230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.116230 (E_RNA) where: Base-Base interactions energy: -174.733 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.163 local terms energy: -98.220206 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -14.498 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -256.281511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.281511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.281511 (E_RNA) where: Base-Base interactions energy: -164.958 where: short stacking energy: -74.976 Base-Backbone interact. energy: -0.083 local terms energy: -91.240666 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -22.391 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: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -118.081740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.081740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.081740 (E_RNA) where: Base-Base interactions energy: -50.763 where: short stacking energy: -34.620 Base-Backbone interact. energy: -0.388 local terms energy: -66.931186 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -176.151640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.151640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.151640 (E_RNA) where: Base-Base interactions energy: -102.395 where: short stacking energy: -57.751 Base-Backbone interact. energy: -0.229 local terms energy: -73.528039 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -11.032 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: 141 Temperature: 1.350000 Total energy: -103.188954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.188954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.188954 (E_RNA) where: Base-Base interactions energy: -37.313 where: short stacking energy: -26.228 Base-Backbone interact. energy: 0.449 local terms energy: -66.325106 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -367.802141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.802141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.802141 (E_RNA) where: Base-Base interactions energy: -254.537 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.224 local terms energy: -113.041118 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -365.858818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.858818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.858818 (E_RNA) where: Base-Base interactions energy: -260.228 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.579 local terms energy: -105.051693 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -355.356056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.356056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.356056 (E_RNA) where: Base-Base interactions energy: -249.291 where: short stacking energy: -95.502 Base-Backbone interact. energy: 0.529 local terms energy: -106.594193 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -327.005911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.005911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.005911 (E_RNA) where: Base-Base interactions energy: -227.056 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.265 local terms energy: -99.684602 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -291.102157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.102157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.102157 (E_RNA) where: Base-Base interactions energy: -199.617 where: short stacking energy: -70.775 Base-Backbone interact. energy: -0.337 local terms energy: -91.148269 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -18.136 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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -260.531233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.531233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.531233 (E_RNA) where: Base-Base interactions energy: -167.318 where: short stacking energy: -79.819 Base-Backbone interact. energy: -0.397 local terms energy: -92.816664 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -20.177 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: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -246.008322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.008322 (E_RNA) where: Base-Base interactions energy: -152.074 where: short stacking energy: -72.002 Base-Backbone interact. energy: -0.216 local terms energy: -93.717994 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -125.613747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.613747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.613747 (E_RNA) where: Base-Base interactions energy: -52.114 where: short stacking energy: -43.689 Base-Backbone interact. energy: -0.028 local terms energy: -73.471530 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -10.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -177.399591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.399591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.399591 (E_RNA) where: Base-Base interactions energy: -117.276 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.108 local terms energy: -60.015054 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -136.985718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.985718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.985718 (E_RNA) where: Base-Base interactions energy: -67.382 where: short stacking energy: -32.460 Base-Backbone interact. energy: -0.278 local terms energy: -69.325926 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -371.531856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.531856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.531856 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.177 local terms energy: -112.801859 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.315 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -372.685756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.685756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.685756 (E_RNA) where: Base-Base interactions energy: -266.505 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.451 local terms energy: -105.730466 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -27.075 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: 143 Temperature: 1.000000 Total energy: -351.228656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.228656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.228656 (E_RNA) where: Base-Base interactions energy: -247.119 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.073 local terms energy: -104.036436 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -28.796 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -328.678173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.678173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.678173 (E_RNA) where: Base-Base interactions energy: -222.200 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.768 local terms energy: -105.709941 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -305.959410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.959410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.959410 (E_RNA) where: Base-Base interactions energy: -199.627 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.788 local terms energy: -105.544811 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -261.099225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.099225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.099225 (E_RNA) where: Base-Base interactions energy: -165.277 where: short stacking energy: -75.880 Base-Backbone interact. energy: -0.778 local terms energy: -95.044649 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -16.257 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -246.171172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.171172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.171172 (E_RNA) where: Base-Base interactions energy: -161.753 where: short stacking energy: -56.696 Base-Backbone interact. energy: -0.384 local terms energy: -84.034695 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -12.986 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: 143 Temperature: 1.250000 Total energy: -179.289998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.289998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.289998 (E_RNA) where: Base-Base interactions energy: -102.310 where: short stacking energy: -41.136 Base-Backbone interact. energy: 1.059 local terms energy: -78.039243 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -2.788 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -129.585727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.585727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.585727 (E_RNA) where: Base-Base interactions energy: -73.142 where: short stacking energy: -37.188 Base-Backbone interact. energy: -0.295 local terms energy: -56.148918 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: 2.283 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: 143 Temperature: 1.350000 Total energy: -106.638433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.638433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.638433 (E_RNA) where: Base-Base interactions energy: -46.047 where: short stacking energy: -38.720 Base-Backbone interact. energy: 2.069 local terms energy: -62.659999 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -367.065674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.065674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.065674 (E_RNA) where: Base-Base interactions energy: -258.545 where: short stacking energy: -92.916 Base-Backbone interact. energy: -0.555 local terms energy: -107.965126 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -13.237 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: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -356.209598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.209598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.209598 (E_RNA) where: Base-Base interactions energy: -257.470 where: short stacking energy: -92.376 Base-Backbone interact. energy: -1.471 local terms energy: -97.268602 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -328.924757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.924757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.924757 (E_RNA) where: Base-Base interactions energy: -224.375 where: short stacking energy: -91.921 Base-Backbone interact. energy: -2.613 local terms energy: -101.936455 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -338.588673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.588673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.588673 (E_RNA) where: Base-Base interactions energy: -228.764 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.668 local terms energy: -109.156758 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -23.114 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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -288.124227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.124227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.124227 (E_RNA) where: Base-Base interactions energy: -177.881 where: short stacking energy: -92.497 Base-Backbone interact. energy: -0.122 local terms energy: -110.120872 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -289.825928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.825928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.825928 (E_RNA) where: Base-Base interactions energy: -195.433 where: short stacking energy: -78.174 Base-Backbone interact. energy: -0.177 local terms energy: -94.216371 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -249.223097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.223097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.223097 (E_RNA) where: Base-Base interactions energy: -171.717 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.451 local terms energy: -77.054349 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -14.382 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -184.728992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.728992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.728992 (E_RNA) where: Base-Base interactions energy: -115.802 where: short stacking energy: -48.097 Base-Backbone interact. energy: 0.577 local terms energy: -69.504472 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -8.314 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -125.855645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.855645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.855645 (E_RNA) where: Base-Base interactions energy: -57.710 where: short stacking energy: -47.897 Base-Backbone interact. energy: 0.099 local terms energy: -68.244805 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -6.245 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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -110.616073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.616073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.616073 (E_RNA) where: Base-Base interactions energy: -51.062 where: short stacking energy: -33.633 Base-Backbone interact. energy: 0.627 local terms energy: -60.181453 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -10.118 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -4.665 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -375.155729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.155729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.155729 (E_RNA) where: Base-Base interactions energy: -266.281 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.436 local terms energy: -108.439558 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -340.340550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.340550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.340550 (E_RNA) where: Base-Base interactions energy: -225.946 where: short stacking energy: -84.720 Base-Backbone interact. energy: -1.752 local terms energy: -112.641948 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -351.231432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.231432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.231432 (E_RNA) where: Base-Base interactions energy: -254.201 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.360 local terms energy: -96.670147 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -16.024 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -351.946674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.946674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.946674 (E_RNA) where: Base-Base interactions energy: -252.240 where: short stacking energy: -96.440 Base-Backbone interact. energy: -0.264 local terms energy: -99.442282 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -268.375722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.375722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.375722 (E_RNA) where: Base-Base interactions energy: -183.989 where: short stacking energy: -86.245 Base-Backbone interact. energy: -1.172 local terms energy: -83.214426 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -296.487017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.487017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.487017 (E_RNA) where: Base-Base interactions energy: -206.474 where: short stacking energy: -81.147 Base-Backbone interact. energy: -0.506 local terms energy: -89.506467 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -21.485 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: 145 Temperature: 1.200000 Total energy: -253.000404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.000404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.000404 (E_RNA) where: Base-Base interactions energy: -164.444 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.141 local terms energy: -88.415363 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -212.012390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.012390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.012390 (E_RNA) where: Base-Base interactions energy: -132.527 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.068 local terms energy: -79.417721 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -137.885434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.885434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.885434 (E_RNA) where: Base-Base interactions energy: -55.361 where: short stacking energy: -37.448 Base-Backbone interact. energy: -0.394 local terms energy: -82.130831 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -15.238 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -109.837956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.837956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.837956 (E_RNA) where: Base-Base interactions energy: -42.595 where: short stacking energy: -42.595 Base-Backbone interact. energy: -0.014 local terms energy: -67.229767 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -378.003536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.003536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.003536 (E_RNA) where: Base-Base interactions energy: -271.413 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.187 local terms energy: -106.403439 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -349.889276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.889276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.889276 (E_RNA) where: Base-Base interactions energy: -233.748 where: short stacking energy: -108.350 Base-Backbone interact. energy: 0.062 local terms energy: -116.202296 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -368.781424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.781424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.781424 (E_RNA) where: Base-Base interactions energy: -269.826 where: short stacking energy: -100.494 Base-Backbone interact. energy: 0.369 local terms energy: -99.324709 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -349.558754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.558754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.558754 (E_RNA) where: Base-Base interactions energy: -241.362 where: short stacking energy: -97.947 Base-Backbone interact. energy: 0.002 local terms energy: -108.198961 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -21.763 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -315.881885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.881885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.881885 (E_RNA) where: Base-Base interactions energy: -223.308 where: short stacking energy: -74.236 Base-Backbone interact. energy: -0.051 local terms energy: -92.522047 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -12.300 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -252.866060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.866060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.866060 (E_RNA) where: Base-Base interactions energy: -167.270 where: short stacking energy: -78.478 Base-Backbone interact. energy: -0.280 local terms energy: -85.316125 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -13.257 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -218.625803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.625803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.625803 (E_RNA) where: Base-Base interactions energy: -142.568 where: short stacking energy: -56.673 Base-Backbone interact. energy: -0.571 local terms energy: -75.486786 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -203.029779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.029779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.029779 (E_RNA) where: Base-Base interactions energy: -137.056 where: short stacking energy: -56.042 Base-Backbone interact. energy: 0.985 local terms energy: -66.958764 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -115.118018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.118018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.118018 (E_RNA) where: Base-Base interactions energy: -49.320 where: short stacking energy: -32.626 Base-Backbone interact. energy: -0.077 local terms energy: -65.720616 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -6.410 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -106.515113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.515113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.515113 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -37.252 Base-Backbone interact. energy: -0.057 local terms energy: -63.783082 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -379.974839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.974839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.974839 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -103.054 Base-Backbone interact. energy: -0.399 local terms energy: -114.284374 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -349.552241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.552241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.552241 (E_RNA) where: Base-Base interactions energy: -240.347 where: short stacking energy: -108.237 Base-Backbone interact. energy: -0.103 local terms energy: -109.102055 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -357.575485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.575485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.575485 (E_RNA) where: Base-Base interactions energy: -244.946 where: short stacking energy: -103.783 Base-Backbone interact. energy: -0.110 local terms energy: -112.518959 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -28.988 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -344.976333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.976333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.976333 (E_RNA) where: Base-Base interactions energy: -242.622 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.287 local terms energy: -102.067519 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -349.489743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.489743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.489743 (E_RNA) where: Base-Base interactions energy: -241.228 where: short stacking energy: -94.160 Base-Backbone interact. energy: -0.321 local terms energy: -107.940293 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -25.803 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -251.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.491681 (E_RNA) where: Base-Base interactions energy: -155.882 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.129 local terms energy: -95.480446 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -18.948 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: 147 Temperature: 1.200000 Total energy: -238.896261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.896261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.896261 (E_RNA) where: Base-Base interactions energy: -152.659 where: short stacking energy: -61.945 Base-Backbone interact. energy: -0.141 local terms energy: -86.096553 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -235.768535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.768535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.768535 (E_RNA) where: Base-Base interactions energy: -158.455 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.786 local terms energy: -76.528114 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -118.639827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.639827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.639827 (E_RNA) where: Base-Base interactions energy: -43.408 where: short stacking energy: -32.107 Base-Backbone interact. energy: -0.187 local terms energy: -75.043980 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -107.721322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.721322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.721322 (E_RNA) where: Base-Base interactions energy: -39.084 where: short stacking energy: -38.262 Base-Backbone interact. energy: 0.124 local terms energy: -68.760869 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -10.519 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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -379.266035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.266035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.266035 (E_RNA) where: Base-Base interactions energy: -264.658 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.608 local terms energy: -113.999871 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -348.682161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.682161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.682161 (E_RNA) where: Base-Base interactions energy: -237.040 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.096 local terms energy: -111.546465 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -13.161 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -344.937007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.937007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.937007 (E_RNA) where: Base-Base interactions energy: -244.416 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.393 local terms energy: -100.127773 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -332.956500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.956500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.956500 (E_RNA) where: Base-Base interactions energy: -233.401 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.201 local terms energy: -99.354885 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -359.616424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.616424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.616424 (E_RNA) where: Base-Base interactions energy: -250.930 where: short stacking energy: -99.849 Base-Backbone interact. energy: -1.616 local terms energy: -107.069906 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -28.167 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -254.417394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.417394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.417394 (E_RNA) where: Base-Base interactions energy: -161.848 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.788 local terms energy: -91.781779 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -10.329 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -223.843856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.843856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.843856 (E_RNA) where: Base-Base interactions energy: -143.562 where: short stacking energy: -62.379 Base-Backbone interact. energy: -0.281 local terms energy: -80.000572 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -217.024013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.024013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.024013 (E_RNA) where: Base-Base interactions energy: -147.767 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.794 local terms energy: -68.462871 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -2.963 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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -110.367644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.367644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.367644 (E_RNA) where: Base-Base interactions energy: -47.063 where: short stacking energy: -43.934 Base-Backbone interact. energy: -0.190 local terms energy: -63.114509 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -98.439159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.439159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.439159 (E_RNA) where: Base-Base interactions energy: -41.572 where: short stacking energy: -36.822 Base-Backbone interact. energy: -0.354 local terms energy: -56.512619 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -374.043948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.043948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.043948 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -104.140 Base-Backbone interact. energy: -0.766 local terms energy: -104.913946 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -366.073064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.073064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.073064 (E_RNA) where: Base-Base interactions energy: -263.462 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.122 local terms energy: -102.489691 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -25.664 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -334.475044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475044 (E_RNA) where: Base-Base interactions energy: -227.589 where: short stacking energy: -100.726 Base-Backbone interact. energy: 1.106 local terms energy: -107.992787 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -30.115 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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -335.755940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.755940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.755940 (E_RNA) where: Base-Base interactions energy: -229.908 where: short stacking energy: -100.379 Base-Backbone interact. energy: -0.205 local terms energy: -105.643105 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -334.453629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.453629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.453629 (E_RNA) where: Base-Base interactions energy: -236.382 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.597 local terms energy: -97.474393 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -12.046 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: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -261.680786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.680786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.680786 (E_RNA) where: Base-Base interactions energy: -166.737 where: short stacking energy: -82.815 Base-Backbone interact. energy: 0.188 local terms energy: -95.132343 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -221.163562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.163562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.163562 (E_RNA) where: Base-Base interactions energy: -133.537 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.171 local terms energy: -87.455410 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -236.722265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.722265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.722265 (E_RNA) where: Base-Base interactions energy: -151.027 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.270 local terms energy: -85.424477 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -107.993728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.993728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.993728 (E_RNA) where: Base-Base interactions energy: -33.950 where: short stacking energy: -34.050 Base-Backbone interact. energy: -0.098 local terms energy: -73.946013 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -114.768008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.768008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.768008 (E_RNA) where: Base-Base interactions energy: -43.772 where: short stacking energy: -43.380 Base-Backbone interact. energy: -0.100 local terms energy: -70.896565 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -371.125505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.125505 (E_RNA) where: Base-Base interactions energy: -257.688 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.061 local terms energy: -113.376152 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -366.439624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.439624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.439624 (E_RNA) where: Base-Base interactions energy: -261.529 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.129 local terms energy: -104.782094 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -350.048904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.048904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.048904 (E_RNA) where: Base-Base interactions energy: -241.141 where: short stacking energy: -100.848 Base-Backbone interact. energy: -1.212 local terms energy: -107.695416 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -331.270118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.270118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.270118 (E_RNA) where: Base-Base interactions energy: -222.134 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.610 local terms energy: -108.525919 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -272.813489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.813489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.813489 (E_RNA) where: Base-Base interactions energy: -169.382 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.081 local terms energy: -103.349830 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -315.484001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.484001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.484001 (E_RNA) where: Base-Base interactions energy: -222.202 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.101 local terms energy: -93.181174 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -241.235364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.235364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.235364 (E_RNA) where: Base-Base interactions energy: -170.601 where: short stacking energy: -56.650 Base-Backbone interact. energy: -0.085 local terms energy: -70.548884 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -10.882 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -209.453936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.453936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.453936 (E_RNA) where: Base-Base interactions energy: -125.986 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.031 local terms energy: -83.437476 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -97.789606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.789606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.789606 (E_RNA) where: Base-Base interactions energy: -35.342 where: short stacking energy: -35.342 Base-Backbone interact. energy: -0.120 local terms energy: -62.327713 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: 3.277 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: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -122.055440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.055440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.055440 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -41.733 Base-Backbone interact. energy: -0.728 local terms energy: -80.292143 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -18.211 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -372.622470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.622470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.622470 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -98.737 Base-Backbone interact. energy: -0.118 local terms energy: -113.654346 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -27.104 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -369.489668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.489668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.489668 (E_RNA) where: Base-Base interactions energy: -260.914 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.776 local terms energy: -107.799792 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -30.347 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -348.352732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.352732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.352732 (E_RNA) where: Base-Base interactions energy: -237.761 where: short stacking energy: -97.434 Base-Backbone interact. energy: 0.381 local terms energy: -110.972744 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -310.022889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.022889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.022889 (E_RNA) where: Base-Base interactions energy: -216.898 where: short stacking energy: -88.121 Base-Backbone interact. energy: -0.919 local terms energy: -92.205997 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -17.017 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: 151 Temperature: 1.100000 Total energy: -302.772395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.772395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.772395 (E_RNA) where: Base-Base interactions energy: -202.709 where: short stacking energy: -91.998 Base-Backbone interact. energy: -0.060 local terms energy: -100.003321 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -26.460 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -335.193483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.193483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.193483 (E_RNA) where: Base-Base interactions energy: -236.700 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.431 local terms energy: -98.062691 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -266.756293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.756293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.756293 (E_RNA) where: Base-Base interactions energy: -183.325 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.345 local terms energy: -83.086535 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -13.310 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -237.647021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.647021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.647021 (E_RNA) where: Base-Base interactions energy: -156.933 where: short stacking energy: -61.463 Base-Backbone interact. energy: -0.549 local terms energy: -80.165175 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -149.612255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.612255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.612255 (E_RNA) where: Base-Base interactions energy: -71.614 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.099 local terms energy: -77.899236 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -116.975015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.975015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.975015 (E_RNA) where: Base-Base interactions energy: -49.267 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.243 local terms energy: -67.464730 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -371.611606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.611606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.611606 (E_RNA) where: Base-Base interactions energy: -261.241 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.921 local terms energy: -109.450210 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -27.218 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: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -365.013057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.013057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.013057 (E_RNA) where: Base-Base interactions energy: -253.935 where: short stacking energy: -97.632 Base-Backbone interact. energy: -0.592 local terms energy: -110.486326 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -26.641 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -351.316882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.316882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.316882 (E_RNA) where: Base-Base interactions energy: -242.676 where: short stacking energy: -98.024 Base-Backbone interact. energy: -0.273 local terms energy: -108.368329 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -326.696776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.696776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.696776 (E_RNA) where: Base-Base interactions energy: -221.709 where: short stacking energy: -96.903 Base-Backbone interact. energy: -0.176 local terms energy: -104.811625 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -22.133 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -315.760778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.760778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.760778 (E_RNA) where: Base-Base interactions energy: -220.398 where: short stacking energy: -77.720 Base-Backbone interact. energy: -0.366 local terms energy: -94.997555 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -283.921016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.921016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.921016 (E_RNA) where: Base-Base interactions energy: -198.458 where: short stacking energy: -80.247 Base-Backbone interact. energy: 0.892 local terms energy: -86.355468 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -11.703 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -201.147589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.147589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.147589 (E_RNA) where: Base-Base interactions energy: -116.538 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.349 local terms energy: -84.260490 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -14.936 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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -207.514008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.514008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.514008 (E_RNA) where: Base-Base interactions energy: -126.542 where: short stacking energy: -49.154 Base-Backbone interact. energy: 1.310 local terms energy: -82.282256 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -110.989176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.989176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.989176 (E_RNA) where: Base-Base interactions energy: -39.956 where: short stacking energy: -39.956 Base-Backbone interact. energy: 0.253 local terms energy: -71.285944 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -129.266132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.266132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.266132 (E_RNA) where: Base-Base interactions energy: -66.857 where: short stacking energy: -39.146 Base-Backbone interact. energy: -0.508 local terms energy: -61.900927 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: 3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -375.360574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.360574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.360574 (E_RNA) where: Base-Base interactions energy: -269.420 where: short stacking energy: -100.899 Base-Backbone interact. energy: 0.413 local terms energy: -106.352989 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -21.919 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -357.136091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.136091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.136091 (E_RNA) where: Base-Base interactions energy: -250.287 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.985 local terms energy: -105.864294 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -30.741 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: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -352.493747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.493747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.493747 (E_RNA) where: Base-Base interactions energy: -250.752 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.242 local terms energy: -101.499622 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -332.768710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.768710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.768710 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.398 local terms energy: -97.484583 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -322.741456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.741456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.741456 (E_RNA) where: Base-Base interactions energy: -220.539 where: short stacking energy: -90.322 Base-Backbone interact. energy: 0.673 local terms energy: -102.875263 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -23.619 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -280.322151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.322151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.322151 (E_RNA) where: Base-Base interactions energy: -191.184 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.228 local terms energy: -88.909385 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -245.026578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.026578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.026578 (E_RNA) where: Base-Base interactions energy: -154.059 where: short stacking energy: -76.063 Base-Backbone interact. energy: -0.911 local terms energy: -90.056873 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -200.251020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.251020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.251020 (E_RNA) where: Base-Base interactions energy: -129.384 where: short stacking energy: -57.578 Base-Backbone interact. energy: -0.659 local terms energy: -70.207735 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -105.207191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.207191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.207191 (E_RNA) where: Base-Base interactions energy: -44.883 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.253 local terms energy: -60.071294 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: 1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -100.705846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.705846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.705846 (E_RNA) where: Base-Base interactions energy: -24.423 where: short stacking energy: -17.739 Base-Backbone interact. energy: -0.388 local terms energy: -75.894857 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -0.633 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -371.504382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.504382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.504382 (E_RNA) where: Base-Base interactions energy: -270.240 where: short stacking energy: -104.542 Base-Backbone interact. energy: -0.177 local terms energy: -101.087690 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -17.456 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: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -357.585202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.585202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.585202 (E_RNA) where: Base-Base interactions energy: -247.518 where: short stacking energy: -100.462 Base-Backbone interact. energy: -0.602 local terms energy: -109.464826 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -365.369989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.369989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.369989 (E_RNA) where: Base-Base interactions energy: -262.247 where: short stacking energy: -96.864 Base-Backbone interact. energy: -0.223 local terms energy: -102.899527 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -25.318 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -339.122286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.122286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.122286 (E_RNA) where: Base-Base interactions energy: -245.256 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.325 local terms energy: -93.541433 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -23.329 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -319.718043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.718043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.718043 (E_RNA) where: Base-Base interactions energy: -222.366 where: short stacking energy: -89.348 Base-Backbone interact. energy: -0.242 local terms energy: -97.110812 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -25.690 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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -290.607606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.607606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.607606 (E_RNA) where: Base-Base interactions energy: -198.724 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.066 local terms energy: -91.817774 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -20.890 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: 154 Temperature: 1.200000 Total energy: -238.644650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.644650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.644650 (E_RNA) where: Base-Base interactions energy: -145.860 where: short stacking energy: -69.669 Base-Backbone interact. energy: -0.284 local terms energy: -92.500380 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -196.825681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.825681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.825681 (E_RNA) where: Base-Base interactions energy: -123.224 where: short stacking energy: -60.736 Base-Backbone interact. energy: -0.326 local terms energy: -73.275901 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -109.801693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801693 (E_RNA) where: Base-Base interactions energy: -35.836 where: short stacking energy: -37.055 Base-Backbone interact. energy: 0.162 local terms energy: -74.127020 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -101.673923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.673923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.673923 (E_RNA) where: Base-Base interactions energy: -43.664 where: short stacking energy: -41.925 Base-Backbone interact. energy: -1.536 local terms energy: -56.473773 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: 3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -376.847978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.847978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.847978 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -104.263 Base-Backbone interact. energy: -0.808 local terms energy: -118.177504 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -361.234599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.234599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.234599 (E_RNA) where: Base-Base interactions energy: -263.829 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.100 local terms energy: -97.305089 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -16.822 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: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -351.647369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.647369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.647369 (E_RNA) where: Base-Base interactions energy: -247.888 where: short stacking energy: -90.398 Base-Backbone interact. energy: -0.449 local terms energy: -103.310621 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -325.474408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.474408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.474408 (E_RNA) where: Base-Base interactions energy: -223.317 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.526 local terms energy: -101.630728 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -333.464450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.464450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.464450 (E_RNA) where: Base-Base interactions energy: -232.987 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.123 local terms energy: -100.353727 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -27.106 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -309.050661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.050661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.050661 (E_RNA) where: Base-Base interactions energy: -211.962 where: short stacking energy: -95.458 Base-Backbone interact. energy: 0.932 local terms energy: -98.021085 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -29.483 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -261.886418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.886418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.886418 (E_RNA) where: Base-Base interactions energy: -169.113 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.390 local terms energy: -92.383744 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -196.599032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.599032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.599032 (E_RNA) where: Base-Base interactions energy: -115.553 where: short stacking energy: -64.281 Base-Backbone interact. energy: -0.333 local terms energy: -80.712943 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -115.217247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.217247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.217247 (E_RNA) where: Base-Base interactions energy: -47.869 where: short stacking energy: -30.370 Base-Backbone interact. energy: -0.163 local terms energy: -67.184596 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -110.014434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.014434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.014434 (E_RNA) where: Base-Base interactions energy: -41.198 where: short stacking energy: -36.861 Base-Backbone interact. energy: -0.199 local terms energy: -68.617789 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -379.999748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.999748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.999748 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -109.083 Base-Backbone interact. energy: -1.491 local terms energy: -108.413220 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -368.244954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.244954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.244954 (E_RNA) where: Base-Base interactions energy: -263.695 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.530 local terms energy: -104.019999 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -357.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.710137 (E_RNA) where: Base-Base interactions energy: -252.653 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.240 local terms energy: -104.816968 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -322.940613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.940613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.940613 (E_RNA) where: Base-Base interactions energy: -217.296 where: short stacking energy: -94.407 Base-Backbone interact. energy: 0.782 local terms energy: -106.426644 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -321.142505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.142505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.142505 (E_RNA) where: Base-Base interactions energy: -229.155 where: short stacking energy: -81.360 Base-Backbone interact. energy: -0.551 local terms energy: -91.436672 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -311.760561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.760561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.760561 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -98.114 Base-Backbone interact. energy: -0.139 local terms energy: -104.225786 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.114 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: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -213.552827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.552827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.552827 (E_RNA) where: Base-Base interactions energy: -138.639 where: short stacking energy: -63.374 Base-Backbone interact. energy: -1.069 local terms energy: -73.845438 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -14.394 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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -185.786442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.786442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.786442 (E_RNA) where: Base-Base interactions energy: -111.280 where: short stacking energy: -52.091 Base-Backbone interact. energy: -0.246 local terms energy: -74.260926 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -115.118608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.118608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.118608 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -30.632 Base-Backbone interact. energy: -0.261 local terms energy: -72.233799 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -128.267137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.267137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.267137 (E_RNA) where: Base-Base interactions energy: -55.968 where: short stacking energy: -36.772 Base-Backbone interact. energy: 1.900 local terms energy: -74.198722 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -2.135 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -368.197481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.197481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.197481 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -102.151 Base-Backbone interact. energy: 0.090 local terms energy: -118.106606 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -16.537 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: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -359.427440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.427440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.427440 (E_RNA) where: Base-Base interactions energy: -259.703 where: short stacking energy: -86.309 Base-Backbone interact. energy: -0.588 local terms energy: -99.136186 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -352.878454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.878454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.878454 (E_RNA) where: Base-Base interactions energy: -247.266 where: short stacking energy: -88.008 Base-Backbone interact. energy: -1.115 local terms energy: -104.496886 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -24.481 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -335.313547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.313547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.313547 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.977 local terms energy: -98.597255 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -330.084236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.084236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.084236 (E_RNA) where: Base-Base interactions energy: -222.343 where: short stacking energy: -96.174 Base-Backbone interact. energy: -0.103 local terms energy: -107.638614 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -31.845 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -299.572329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.572329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.572329 (E_RNA) where: Base-Base interactions energy: -201.922 where: short stacking energy: -87.458 Base-Backbone interact. energy: -0.916 local terms energy: -96.734370 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -24.193 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -221.705822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.705822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.705822 (E_RNA) where: Base-Base interactions energy: -135.656 where: short stacking energy: -68.526 Base-Backbone interact. energy: 0.384 local terms energy: -86.433957 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -126.811062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.811062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.811062 (E_RNA) where: Base-Base interactions energy: -49.331 where: short stacking energy: -48.855 Base-Backbone interact. energy: -0.558 local terms energy: -76.921721 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -10.615 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -193.988427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.988427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.988427 (E_RNA) where: Base-Base interactions energy: -124.692 where: short stacking energy: -51.456 Base-Backbone interact. energy: -0.778 local terms energy: -68.518303 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -136.339448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.339448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.339448 (E_RNA) where: Base-Base interactions energy: -74.124 where: short stacking energy: -44.839 Base-Backbone interact. energy: 4.261 local terms energy: -66.476862 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -8.348 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -363.857089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.857089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.857089 (E_RNA) where: Base-Base interactions energy: -266.179 where: short stacking energy: -90.616 Base-Backbone interact. energy: -0.325 local terms energy: -97.353278 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -362.299693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.299693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.299693 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -97.231 Base-Backbone interact. energy: -0.388 local terms energy: -109.837858 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -330.242312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.242312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.242312 (E_RNA) where: Base-Base interactions energy: -234.343 where: short stacking energy: -81.937 Base-Backbone interact. energy: -0.186 local terms energy: -95.712761 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -14.080 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: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -356.095918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.095918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.095918 (E_RNA) where: Base-Base interactions energy: -252.788 where: short stacking energy: -94.854 Base-Backbone interact. energy: 0.037 local terms energy: -103.344529 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -26.191 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -304.835899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.835899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.835899 (E_RNA) where: Base-Base interactions energy: -209.617 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.107 local terms energy: -95.111377 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -322.122641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.122641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122641 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -92.125 Base-Backbone interact. energy: 0.106 local terms energy: -100.014660 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -148.074465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.074465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.074465 (E_RNA) where: Base-Base interactions energy: -69.928 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.292 local terms energy: -77.854087 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -13.218 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: 158 Temperature: 1.250000 Total energy: -153.659938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.659938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.659938 (E_RNA) where: Base-Base interactions energy: -83.847 where: short stacking energy: -47.759 Base-Backbone interact. energy: -0.122 local terms energy: -69.690665 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -8.458 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -11.684 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -204.932906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.932906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.932906 (E_RNA) where: Base-Base interactions energy: -128.814 where: short stacking energy: -53.756 Base-Backbone interact. energy: -0.123 local terms energy: -75.995330 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -104.822081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.822081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.822081 (E_RNA) where: Base-Base interactions energy: -36.455 where: short stacking energy: -36.455 Base-Backbone interact. energy: 0.266 local terms energy: -68.632997 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -379.969912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.969912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.969912 (E_RNA) where: Base-Base interactions energy: -267.969 where: short stacking energy: -100.800 Base-Backbone interact. energy: -0.338 local terms energy: -111.662908 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -330.133332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.133332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.133332 (E_RNA) where: Base-Base interactions energy: -237.223 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.022 local terms energy: -92.888930 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -353.966403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.966403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.966403 (E_RNA) where: Base-Base interactions energy: -239.282 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.743 local terms energy: -113.941532 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -29.370 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -357.111800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.111800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.111800 (E_RNA) where: Base-Base interactions energy: -254.751 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.338 local terms energy: -102.022272 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -303.534416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.534416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.534416 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -90.458 Base-Backbone interact. energy: -0.562 local terms energy: -104.815462 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -11.054 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: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -299.177499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.177499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177499 (E_RNA) where: Base-Base interactions energy: -213.940 where: short stacking energy: -93.688 Base-Backbone interact. energy: -0.343 local terms energy: -84.894874 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.308 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -154.016519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.016519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.016519 (E_RNA) where: Base-Base interactions energy: -79.932 where: short stacking energy: -52.229 Base-Backbone interact. energy: -0.212 local terms energy: -73.872682 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -179.444726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.444726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.444726 (E_RNA) where: Base-Base interactions energy: -108.227 where: short stacking energy: -41.591 Base-Backbone interact. energy: -0.269 local terms energy: -70.948931 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -120.589811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.589811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.589811 (E_RNA) where: Base-Base interactions energy: -49.483 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.336 local terms energy: -70.771029 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -123.273490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.273490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.273490 (E_RNA) where: Base-Base interactions energy: -55.241 where: short stacking energy: -50.901 Base-Backbone interact. energy: 1.705 local terms energy: -69.737519 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -369.295009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.295009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.295009 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.239 local terms energy: -106.813071 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -325.733320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.733320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.733320 (E_RNA) where: Base-Base interactions energy: -229.908 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.445 local terms energy: -95.379602 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -16.564 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: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -360.700530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.700530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.700530 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.181 local terms energy: -98.931862 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -13.082 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -340.338884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.338884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.338884 (E_RNA) where: Base-Base interactions energy: -231.873 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.662 local terms energy: -107.804379 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -311.028059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.028059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.028059 (E_RNA) where: Base-Base interactions energy: -218.362 where: short stacking energy: -91.591 Base-Backbone interact. energy: -0.156 local terms energy: -92.510228 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -299.557295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.557295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.557295 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -89.884 Base-Backbone interact. energy: -0.100 local terms energy: -90.860895 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -193.478638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.478638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.478638 (E_RNA) where: Base-Base interactions energy: -117.490 where: short stacking energy: -80.493 Base-Backbone interact. energy: 0.272 local terms energy: -76.260140 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -171.340687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.340687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.340687 (E_RNA) where: Base-Base interactions energy: -93.297 where: short stacking energy: -45.433 Base-Backbone interact. energy: -0.012 local terms energy: -78.031861 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -130.785499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.785499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.785499 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -54.727 Base-Backbone interact. energy: 2.231 local terms energy: -72.736768 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -109.066923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.066923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.066923 (E_RNA) where: Base-Base interactions energy: -45.395 where: short stacking energy: -42.490 Base-Backbone interact. energy: -0.125 local terms energy: -63.546800 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: 1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -373.388048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.388048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.388048 (E_RNA) where: Base-Base interactions energy: -251.573 where: short stacking energy: -97.820 Base-Backbone interact. energy: -2.929 local terms energy: -118.885890 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -365.667143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.667143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667143 (E_RNA) where: Base-Base interactions energy: -259.549 where: short stacking energy: -96.623 Base-Backbone interact. energy: -1.258 local terms energy: -104.859702 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -342.972338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.972338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.972338 (E_RNA) where: Base-Base interactions energy: -235.799 where: short stacking energy: -95.774 Base-Backbone interact. energy: -1.247 local terms energy: -105.926061 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -336.489625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.489625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.489625 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -95.360 Base-Backbone interact. energy: -0.414 local terms energy: -106.111176 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -327.605022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.605022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.605022 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -89.985 Base-Backbone interact. energy: -0.177 local terms energy: -104.562957 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -299.387360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.387360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.387360 (E_RNA) where: Base-Base interactions energy: -197.403 where: short stacking energy: -82.177 Base-Backbone interact. energy: -0.356 local terms energy: -101.627840 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -187.446360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.446360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.446360 (E_RNA) where: Base-Base interactions energy: -114.777 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.294 local terms energy: -72.374764 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -155.150888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.150888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.150888 (E_RNA) where: Base-Base interactions energy: -78.973 where: short stacking energy: -39.871 Base-Backbone interact. energy: -0.429 local terms energy: -75.748987 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -121.388105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.388105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.388105 (E_RNA) where: Base-Base interactions energy: -56.429 where: short stacking energy: -40.852 Base-Backbone interact. energy: 0.057 local terms energy: -65.015622 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -109.074877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.074877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.074877 (E_RNA) where: Base-Base interactions energy: -46.247 where: short stacking energy: -46.247 Base-Backbone interact. energy: -0.365 local terms energy: -62.462920 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -373.606929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.606929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.606929 (E_RNA) where: Base-Base interactions energy: -265.293 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.702 local terms energy: -107.611202 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -373.910203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.910203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.910203 (E_RNA) where: Base-Base interactions energy: -259.850 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.838 local terms energy: -113.222364 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -346.422839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.422839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.422839 (E_RNA) where: Base-Base interactions energy: -240.340 where: short stacking energy: -93.502 Base-Backbone interact. energy: -1.740 local terms energy: -104.342653 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -338.811043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.811043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.811043 (E_RNA) where: Base-Base interactions energy: -239.155 where: short stacking energy: -93.850 Base-Backbone interact. energy: 0.219 local terms energy: -99.874344 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -28.840 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -328.875234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.875234 (E_RNA) where: Base-Base interactions energy: -226.460 where: short stacking energy: -96.674 Base-Backbone interact. energy: -0.396 local terms energy: -102.018800 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -306.775755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.775755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.775755 (E_RNA) where: Base-Base interactions energy: -208.332 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.086 local terms energy: -98.357771 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -25.241 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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -212.606152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.606152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.606152 (E_RNA) where: Base-Base interactions energy: -135.808 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.175 local terms energy: -76.623851 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -2.895 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -124.107619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.107619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.107619 (E_RNA) where: Base-Base interactions energy: -52.321 where: short stacking energy: -34.861 Base-Backbone interact. energy: 0.135 local terms energy: -71.921201 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -100.799218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.799218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.799218 (E_RNA) where: Base-Base interactions energy: -42.093 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.500 local terms energy: -58.205820 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: 5.240 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: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -109.307460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.307460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.307460 (E_RNA) where: Base-Base interactions energy: -45.813 where: short stacking energy: -45.059 Base-Backbone interact. energy: -0.121 local terms energy: -63.373116 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -371.163451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.163451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.163451 (E_RNA) where: Base-Base interactions energy: -264.346 where: short stacking energy: -102.004 Base-Backbone interact. energy: -0.555 local terms energy: -106.261936 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -359.378463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.378463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.378463 (E_RNA) where: Base-Base interactions energy: -245.070 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.362 local terms energy: -113.946052 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -334.349957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.349957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.349957 (E_RNA) where: Base-Base interactions energy: -228.839 where: short stacking energy: -89.429 Base-Backbone interact. energy: 0.684 local terms energy: -106.195047 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -336.821164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.821164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.821164 (E_RNA) where: Base-Base interactions energy: -235.131 where: short stacking energy: -102.357 Base-Backbone interact. energy: -1.543 local terms energy: -100.147357 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -335.331849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.331849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.331849 (E_RNA) where: Base-Base interactions energy: -238.866 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.148 local terms energy: -96.317524 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -8.237 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -282.406048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.406048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.406048 (E_RNA) where: Base-Base interactions energy: -197.489 where: short stacking energy: -85.992 Base-Backbone interact. energy: -0.121 local terms energy: -84.795697 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -211.912727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.912727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.912727 (E_RNA) where: Base-Base interactions energy: -133.758 where: short stacking energy: -66.669 Base-Backbone interact. energy: 0.747 local terms energy: -78.902359 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -12.825 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -135.032787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.032787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.032787 (E_RNA) where: Base-Base interactions energy: -57.786 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.338 local terms energy: -76.908672 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -7.629 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -114.422983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.422983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.422983 (E_RNA) where: Base-Base interactions energy: -43.917 where: short stacking energy: -35.930 Base-Backbone interact. energy: -1.401 local terms energy: -69.105331 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -156.803114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.803114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.803114 (E_RNA) where: Base-Base interactions energy: -92.503 where: short stacking energy: -52.647 Base-Backbone interact. energy: -0.133 local terms energy: -64.167082 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -377.744166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.744166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.744166 (E_RNA) where: Base-Base interactions energy: -272.002 where: short stacking energy: -105.961 Base-Backbone interact. energy: -0.395 local terms energy: -105.346667 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -360.319105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319105 (E_RNA) where: Base-Base interactions energy: -247.172 where: short stacking energy: -95.719 Base-Backbone interact. energy: -0.584 local terms energy: -112.563153 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -339.185425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.185425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.185425 (E_RNA) where: Base-Base interactions energy: -238.861 where: short stacking energy: -92.446 Base-Backbone interact. energy: -1.523 local terms energy: -98.801503 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -311.575790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.575790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.575790 (E_RNA) where: Base-Base interactions energy: -215.488 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.250 local terms energy: -95.837184 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -16.862 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -336.082616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.082616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.082616 (E_RNA) where: Base-Base interactions energy: -236.249 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.255 local terms energy: -99.578977 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -264.164258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.164258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.164258 (E_RNA) where: Base-Base interactions energy: -165.202 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.110 local terms energy: -98.852709 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -215.306506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.306506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.306506 (E_RNA) where: Base-Base interactions energy: -134.706 where: short stacking energy: -77.463 Base-Backbone interact. energy: -0.226 local terms energy: -80.374156 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -135.613511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.613511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.613511 (E_RNA) where: Base-Base interactions energy: -69.481 where: short stacking energy: -45.047 Base-Backbone interact. energy: -0.750 local terms energy: -65.382144 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -164.119623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.119623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.119623 (E_RNA) where: Base-Base interactions energy: -84.956 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.216 local terms energy: -78.947643 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -106.997299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.997299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.997299 (E_RNA) where: Base-Base interactions energy: -33.139 where: short stacking energy: -30.642 Base-Backbone interact. energy: 1.244 local terms energy: -75.101899 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -379.480681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.480681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.480681 (E_RNA) where: Base-Base interactions energy: -269.095 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.560 local terms energy: -109.826073 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -346.138545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.138545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.138545 (E_RNA) where: Base-Base interactions energy: -250.292 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.784 local terms energy: -95.061917 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -17.855 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: 165 Temperature: 1.000000 Total energy: -369.727764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.727764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.727764 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -97.718 Base-Backbone interact. energy: -0.319 local terms energy: -111.657415 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -17.021 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -358.453116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.453116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.453116 (E_RNA) where: Base-Base interactions energy: -248.461 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.345 local terms energy: -109.647024 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -29.525 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -317.617299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.617299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.617299 (E_RNA) where: Base-Base interactions energy: -229.213 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.139 local terms energy: -88.265534 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -261.231773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.231773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.231773 (E_RNA) where: Base-Base interactions energy: -173.692 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.234 local terms energy: -87.306184 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.755 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -223.683341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.683341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.683341 (E_RNA) where: Base-Base interactions energy: -130.129 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.256 local terms energy: -93.297916 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -156.393025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.393025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.393025 (E_RNA) where: Base-Base interactions energy: -79.762 where: short stacking energy: -47.931 Base-Backbone interact. energy: -0.039 local terms energy: -76.592292 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -9.560 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: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -137.772312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.772312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.772312 (E_RNA) where: Base-Base interactions energy: -62.746 where: short stacking energy: -35.392 Base-Backbone interact. energy: -0.961 local terms energy: -74.064706 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -105.529327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.529327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529327 (E_RNA) where: Base-Base interactions energy: -41.812 where: short stacking energy: -40.501 Base-Backbone interact. energy: -0.309 local terms energy: -63.408479 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -369.933577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.933577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.933577 (E_RNA) where: Base-Base interactions energy: -259.520 where: short stacking energy: -100.320 Base-Backbone interact. energy: 0.790 local terms energy: -111.203456 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -345.471730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.471730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.471730 (E_RNA) where: Base-Base interactions energy: -237.266 where: short stacking energy: -93.451 Base-Backbone interact. energy: -0.190 local terms energy: -108.015773 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -22.717 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -364.460853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.460853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.460853 (E_RNA) where: Base-Base interactions energy: -252.693 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.121 local terms energy: -111.647141 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -346.708629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.708629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.708629 (E_RNA) where: Base-Base interactions energy: -253.518 where: short stacking energy: -89.196 Base-Backbone interact. energy: -0.335 local terms energy: -92.855370 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -326.440791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.440791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440791 (E_RNA) where: Base-Base interactions energy: -222.323 where: short stacking energy: -101.038 Base-Backbone interact. energy: 1.296 local terms energy: -105.414531 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -262.513522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.513522 (E_RNA) where: Base-Base interactions energy: -166.820 where: short stacking energy: -83.543 Base-Backbone interact. energy: -0.139 local terms energy: -95.554557 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -18.211 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: 166 Temperature: 1.200000 Total energy: -206.200803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.200803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.200803 (E_RNA) where: Base-Base interactions energy: -131.093 where: short stacking energy: -65.956 Base-Backbone interact. energy: -0.085 local terms energy: -75.022911 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -154.728249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.728249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.728249 (E_RNA) where: Base-Base interactions energy: -78.863 where: short stacking energy: -42.236 Base-Backbone interact. energy: -0.431 local terms energy: -75.434593 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -125.127553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.127553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.127553 (E_RNA) where: Base-Base interactions energy: -46.153 where: short stacking energy: -41.416 Base-Backbone interact. energy: 0.983 local terms energy: -79.958178 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -98.048846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.048846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.048846 (E_RNA) where: Base-Base interactions energy: -37.954 where: short stacking energy: -36.548 Base-Backbone interact. energy: -0.205 local terms energy: -59.890293 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -377.793377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.793377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.793377 (E_RNA) where: Base-Base interactions energy: -261.558 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.282 local terms energy: -115.953209 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -30.755 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -366.041817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.041817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.041817 (E_RNA) where: Base-Base interactions energy: -258.963 where: short stacking energy: -103.835 Base-Backbone interact. energy: 0.613 local terms energy: -107.692256 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -339.547067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.547067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.547067 (E_RNA) where: Base-Base interactions energy: -245.362 where: short stacking energy: -95.608 Base-Backbone interact. energy: -0.042 local terms energy: -94.143734 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -355.017076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.017076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.017076 (E_RNA) where: Base-Base interactions energy: -252.838 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.194 local terms energy: -101.985084 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.641 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -331.944052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.944052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.944052 (E_RNA) where: Base-Base interactions energy: -233.991 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.270 local terms energy: -97.682860 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -30.205 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: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -256.041719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.041719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.041719 (E_RNA) where: Base-Base interactions energy: -153.515 where: short stacking energy: -71.911 Base-Backbone interact. energy: -0.060 local terms energy: -102.466935 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -185.882622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.882622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.882622 (E_RNA) where: Base-Base interactions energy: -111.354 where: short stacking energy: -60.431 Base-Backbone interact. energy: -0.058 local terms energy: -74.470730 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -15.039 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -160.621654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.621654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.621654 (E_RNA) where: Base-Base interactions energy: -82.938 where: short stacking energy: -42.194 Base-Backbone interact. energy: -0.159 local terms energy: -77.524491 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -10.852 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -104.931247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.931247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.931247 (E_RNA) where: Base-Base interactions energy: -39.411 where: short stacking energy: -28.743 Base-Backbone interact. energy: -0.934 local terms energy: -64.586524 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -129.937044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.937044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.937044 (E_RNA) where: Base-Base interactions energy: -54.261 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.349 local terms energy: -75.327221 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -363.941395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.941395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.941395 (E_RNA) where: Base-Base interactions energy: -266.046 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.255 local terms energy: -97.640881 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -24.237 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -371.981447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.981447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981447 (E_RNA) where: Base-Base interactions energy: -262.638 where: short stacking energy: -103.660 Base-Backbone interact. energy: -0.233 local terms energy: -109.110783 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -26.971 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -363.636322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.636322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.636322 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -96.109 Base-Backbone interact. energy: -0.521 local terms energy: -101.755988 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -21.650 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -328.786711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.786711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.786711 (E_RNA) where: Base-Base interactions energy: -233.366 where: short stacking energy: -86.467 Base-Backbone interact. energy: -1.217 local terms energy: -94.203855 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -324.301507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.301507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.301507 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -93.985 Base-Backbone interact. energy: -0.259 local terms energy: -97.421570 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -21.778 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: 168 Temperature: 1.150000 Total energy: -256.943829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.943829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.943829 (E_RNA) where: Base-Base interactions energy: -173.752 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.102 local terms energy: -83.089331 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -24.974 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -171.471679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.471679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.471679 (E_RNA) where: Base-Base interactions energy: -88.186 where: short stacking energy: -63.241 Base-Backbone interact. energy: 2.022 local terms energy: -85.307220 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -184.940315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.940315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.940315 (E_RNA) where: Base-Base interactions energy: -97.310 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.090 local terms energy: -87.540212 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -16.953 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -123.809936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.809936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.809936 (E_RNA) where: Base-Base interactions energy: -42.932 where: short stacking energy: -42.932 Base-Backbone interact. energy: 0.579 local terms energy: -81.456563 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -112.878020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.878020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.878020 (E_RNA) where: Base-Base interactions energy: -49.527 where: short stacking energy: -35.824 Base-Backbone interact. energy: -0.324 local terms energy: -63.026428 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -13.462 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -368.319012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.319012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319012 (E_RNA) where: Base-Base interactions energy: -263.125 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.551 local terms energy: -104.643026 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -364.177704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.177704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.177704 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -105.293 Base-Backbone interact. energy: -0.846 local terms energy: -104.902505 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -366.754099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.754099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.754099 (E_RNA) where: Base-Base interactions energy: -257.756 where: short stacking energy: -104.280 Base-Backbone interact. energy: -0.548 local terms energy: -108.449729 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -329.466797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.466797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.466797 (E_RNA) where: Base-Base interactions energy: -234.328 where: short stacking energy: -85.300 Base-Backbone interact. energy: -1.233 local terms energy: -93.905890 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -322.002575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.002575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.002575 (E_RNA) where: Base-Base interactions energy: -223.569 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.997 local terms energy: -97.437409 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -252.905104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.905104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.905104 (E_RNA) where: Base-Base interactions energy: -159.376 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.315 local terms energy: -93.214289 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -190.258066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.258066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.258066 (E_RNA) where: Base-Base interactions energy: -103.750 where: short stacking energy: -63.130 Base-Backbone interact. energy: -0.125 local terms energy: -86.382900 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -16.944 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -197.161870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.161870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.161870 (E_RNA) where: Base-Base interactions energy: -112.798 where: short stacking energy: -61.081 Base-Backbone interact. energy: -0.172 local terms energy: -84.192821 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -125.416906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.416906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.416906 (E_RNA) where: Base-Base interactions energy: -48.632 where: short stacking energy: -46.704 Base-Backbone interact. energy: -0.211 local terms energy: -76.573677 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -106.280157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.280157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.280157 (E_RNA) where: Base-Base interactions energy: -43.389 where: short stacking energy: -33.172 Base-Backbone interact. energy: 3.321 local terms energy: -66.212406 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -8.416 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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -368.617291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.617291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617291 (E_RNA) where: Base-Base interactions energy: -262.029 where: short stacking energy: -103.377 Base-Backbone interact. energy: -0.376 local terms energy: -106.211850 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -13.819 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: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -367.978497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.978497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.978497 (E_RNA) where: Base-Base interactions energy: -264.042 where: short stacking energy: -98.171 Base-Backbone interact. energy: -1.346 local terms energy: -102.590580 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -20.540 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -350.268909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.268909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.268909 (E_RNA) where: Base-Base interactions energy: -242.136 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.293 local terms energy: -107.839746 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -327.375682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.375682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.375682 (E_RNA) where: Base-Base interactions energy: -225.665 where: short stacking energy: -84.419 Base-Backbone interact. energy: -0.299 local terms energy: -101.411867 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -324.202828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.202828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.202828 (E_RNA) where: Base-Base interactions energy: -227.574 where: short stacking energy: -87.047 Base-Backbone interact. energy: -2.129 local terms energy: -94.499090 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -258.088081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.088081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.088081 (E_RNA) where: Base-Base interactions energy: -172.339 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.262 local terms energy: -85.487151 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -196.995931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.995931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.995931 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -64.751 Base-Backbone interact. energy: 0.240 local terms energy: -83.974909 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -10.218 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: 170 Temperature: 1.250000 Total energy: -183.271432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.271432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.271432 (E_RNA) where: Base-Base interactions energy: -103.163 where: short stacking energy: -67.147 Base-Backbone interact. energy: -0.147 local terms energy: -79.961363 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -112.943348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.943348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.943348 (E_RNA) where: Base-Base interactions energy: -40.181 where: short stacking energy: -31.973 Base-Backbone interact. energy: -1.041 local terms energy: -71.721084 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -118.267997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.267997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.267997 (E_RNA) where: Base-Base interactions energy: -54.776 where: short stacking energy: -34.326 Base-Backbone interact. energy: -0.305 local terms energy: -63.187002 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -366.368212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.368212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.368212 (E_RNA) where: Base-Base interactions energy: -257.852 where: short stacking energy: -104.381 Base-Backbone interact. energy: -0.160 local terms energy: -108.356050 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -364.798648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.798648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.798648 (E_RNA) where: Base-Base interactions energy: -252.148 where: short stacking energy: -106.682 Base-Backbone interact. energy: -0.106 local terms energy: -112.544203 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -353.442619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.442619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.442619 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -94.146 Base-Backbone interact. energy: -0.352 local terms energy: -105.372172 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -25.971 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: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -332.399628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.399628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.399628 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -99.540 Base-Backbone interact. energy: -0.253 local terms energy: -93.341400 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -323.365197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.365197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.365197 (E_RNA) where: Base-Base interactions energy: -221.334 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.099 local terms energy: -101.931453 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -252.973071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.973071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.973071 (E_RNA) where: Base-Base interactions energy: -162.657 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.222 local terms energy: -90.094138 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -13.452 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -219.373952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.373952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.373952 (E_RNA) where: Base-Base interactions energy: -132.738 where: short stacking energy: -63.169 Base-Backbone interact. energy: -0.149 local terms energy: -86.486917 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -16.406 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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -156.766872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.766872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.766872 (E_RNA) where: Base-Base interactions energy: -86.753 where: short stacking energy: -43.184 Base-Backbone interact. energy: 0.704 local terms energy: -70.717628 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -129.372655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.372655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.372655 (E_RNA) where: Base-Base interactions energy: -62.715 where: short stacking energy: -39.105 Base-Backbone interact. energy: -0.053 local terms energy: -66.604760 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -141.344856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.344856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.344856 (E_RNA) where: Base-Base interactions energy: -69.091 where: short stacking energy: -42.005 Base-Backbone interact. energy: -0.142 local terms energy: -72.111863 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -8.625 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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -377.811443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.811443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.811443 (E_RNA) where: Base-Base interactions energy: -265.903 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.176 local terms energy: -111.732634 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -354.038250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.038250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.038250 (E_RNA) where: Base-Base interactions energy: -243.342 where: short stacking energy: -88.918 Base-Backbone interact. energy: -0.549 local terms energy: -110.147544 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -361.191809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.191809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.191809 (E_RNA) where: Base-Base interactions energy: -259.814 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.247 local terms energy: -101.130873 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -337.073288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.073288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.073288 (E_RNA) where: Base-Base interactions energy: -234.078 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.220 local terms energy: -102.776054 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -19.318 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -328.321073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.321073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.321073 (E_RNA) where: Base-Base interactions energy: -234.625 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.413 local terms energy: -93.283776 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -266.836070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.836070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.836070 (E_RNA) where: Base-Base interactions energy: -178.347 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.188 local terms energy: -88.301157 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -188.894221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.894221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.894221 (E_RNA) where: Base-Base interactions energy: -111.375 where: short stacking energy: -51.131 Base-Backbone interact. energy: 0.636 local terms energy: -78.155367 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -11.614 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: 172 Temperature: 1.250000 Total energy: -152.185932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.185932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.185932 (E_RNA) where: Base-Base interactions energy: -96.965 where: short stacking energy: -48.265 Base-Backbone interact. energy: 0.506 local terms energy: -55.726370 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -151.697891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.697891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.697891 (E_RNA) where: Base-Base interactions energy: -77.205 where: short stacking energy: -49.152 Base-Backbone interact. energy: 0.012 local terms energy: -74.504808 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -110.578146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.578146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.578146 (E_RNA) where: Base-Base interactions energy: -41.316 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.700 local terms energy: -68.561752 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -374.465111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.465111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.465111 (E_RNA) where: Base-Base interactions energy: -267.552 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.677 local terms energy: -106.236377 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -26.198 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -372.849915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.849915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.849915 (E_RNA) where: Base-Base interactions energy: -270.677 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.619 local terms energy: -101.553751 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -26.094 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -357.881641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.881641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.881641 (E_RNA) where: Base-Base interactions energy: -251.476 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.355 local terms energy: -106.051173 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -26.528 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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -326.909939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.909939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.909939 (E_RNA) where: Base-Base interactions energy: -233.320 where: short stacking energy: -88.280 Base-Backbone interact. energy: 3.413 local terms energy: -97.002587 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -21.839 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: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -332.877346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.877346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.877346 (E_RNA) where: Base-Base interactions energy: -233.104 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.388 local terms energy: -99.385065 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.815 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -265.373621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.373621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.373621 (E_RNA) where: Base-Base interactions energy: -171.055 where: short stacking energy: -89.426 Base-Backbone interact. energy: -0.076 local terms energy: -94.242439 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -203.191301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.191301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.191301 (E_RNA) where: Base-Base interactions energy: -119.233 where: short stacking energy: -65.132 Base-Backbone interact. energy: 0.729 local terms energy: -84.686781 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -18.553 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -162.837835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.837835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.837835 (E_RNA) where: Base-Base interactions energy: -91.092 where: short stacking energy: -64.060 Base-Backbone interact. energy: 2.318 local terms energy: -74.063714 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -117.303765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.303765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.303765 (E_RNA) where: Base-Base interactions energy: -41.995 where: short stacking energy: -37.590 Base-Backbone interact. energy: 0.440 local terms energy: -75.748576 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -103.561159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.561159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.561159 (E_RNA) where: Base-Base interactions energy: -44.297 where: short stacking energy: -28.799 Base-Backbone interact. energy: 1.430 local terms energy: -60.693950 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -366.039072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.039072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.039072 (E_RNA) where: Base-Base interactions energy: -260.166 where: short stacking energy: -102.466 Base-Backbone interact. energy: 0.322 local terms energy: -106.195799 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -22.346 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -373.542382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.542382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.542382 (E_RNA) where: Base-Base interactions energy: -258.245 where: short stacking energy: -104.426 Base-Backbone interact. energy: -0.290 local terms energy: -115.008235 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -353.783231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.783231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.783231 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -95.721 Base-Backbone interact. energy: -1.253 local terms energy: -109.413042 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -331.350898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.350898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.350898 (E_RNA) where: Base-Base interactions energy: -229.083 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.294 local terms energy: -101.973637 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -22.661 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -260.171767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.171767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.171767 (E_RNA) where: Base-Base interactions energy: -167.776 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.799 local terms energy: -91.597233 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -316.893743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.893743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.893743 (E_RNA) where: Base-Base interactions energy: -221.237 where: short stacking energy: -94.274 Base-Backbone interact. energy: -0.342 local terms energy: -95.314517 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -167.665937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.665937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.665937 (E_RNA) where: Base-Base interactions energy: -84.242 where: short stacking energy: -48.720 Base-Backbone interact. energy: -0.199 local terms energy: -83.224043 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -192.841897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.841897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.841897 (E_RNA) where: Base-Base interactions energy: -115.189 where: short stacking energy: -55.551 Base-Backbone interact. energy: -0.693 local terms energy: -76.960037 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -123.719823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.719823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.719823 (E_RNA) where: Base-Base interactions energy: -54.441 where: short stacking energy: -49.025 Base-Backbone interact. energy: 1.544 local terms energy: -70.822444 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -115.539076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.539076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.539076 (E_RNA) where: Base-Base interactions energy: -48.136 where: short stacking energy: -34.123 Base-Backbone interact. energy: -0.436 local terms energy: -66.966288 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -364.023819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.023819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.023819 (E_RNA) where: Base-Base interactions energy: -254.102 where: short stacking energy: -98.261 Base-Backbone interact. energy: 1.551 local terms energy: -111.472934 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -369.271752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271752 (E_RNA) where: Base-Base interactions energy: -261.931 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.413 local terms energy: -106.927591 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -27.783 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -361.949722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.949722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.949722 (E_RNA) where: Base-Base interactions energy: -253.789 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.500 local terms energy: -107.660552 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -327.459960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.459960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.459960 (E_RNA) where: Base-Base interactions energy: -233.628 where: short stacking energy: -92.638 Base-Backbone interact. energy: -0.386 local terms energy: -93.446348 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -287.301609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.301609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.301609 (E_RNA) where: Base-Base interactions energy: -183.723 where: short stacking energy: -98.864 Base-Backbone interact. energy: -0.001 local terms energy: -103.577493 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -308.320862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.320862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.320862 (E_RNA) where: Base-Base interactions energy: -212.552 where: short stacking energy: -82.612 Base-Backbone interact. energy: -0.254 local terms energy: -95.515007 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -181.483831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.483831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.483831 (E_RNA) where: Base-Base interactions energy: -100.442 where: short stacking energy: -59.362 Base-Backbone interact. energy: -0.265 local terms energy: -80.777175 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -187.400352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.400352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.400352 (E_RNA) where: Base-Base interactions energy: -101.923 where: short stacking energy: -62.135 Base-Backbone interact. energy: 0.367 local terms energy: -85.844338 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -120.777894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.777894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.777894 (E_RNA) where: Base-Base interactions energy: -52.149 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.147 local terms energy: -68.482431 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -115.143480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.143480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.143480 (E_RNA) where: Base-Base interactions energy: -45.537 where: short stacking energy: -36.872 Base-Backbone interact. energy: -0.501 local terms energy: -69.104712 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -370.055877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.055877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.055877 (E_RNA) where: Base-Base interactions energy: -258.167 where: short stacking energy: -96.845 Base-Backbone interact. energy: 0.029 local terms energy: -111.917846 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -365.636414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.636414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.636414 (E_RNA) where: Base-Base interactions energy: -258.882 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.271 local terms energy: -106.483413 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -341.241528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.241528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.241528 (E_RNA) where: Base-Base interactions energy: -237.597 where: short stacking energy: -92.468 Base-Backbone interact. energy: -0.930 local terms energy: -102.714834 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -359.869542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.869542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.869542 (E_RNA) where: Base-Base interactions energy: -254.569 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.158 local terms energy: -105.142586 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -327.932089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.932089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.932089 (E_RNA) where: Base-Base interactions energy: -237.009 where: short stacking energy: -97.384 Base-Backbone interact. energy: -1.365 local terms energy: -89.558172 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -24.974 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -267.667788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.667788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.667788 (E_RNA) where: Base-Base interactions energy: -176.209 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.554 local terms energy: -90.904965 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -20.130 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -167.058232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.058232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.058232 (E_RNA) where: Base-Base interactions energy: -96.724 where: short stacking energy: -57.637 Base-Backbone interact. energy: -2.251 local terms energy: -68.083588 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -187.604360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.604360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.604360 (E_RNA) where: Base-Base interactions energy: -108.001 where: short stacking energy: -64.694 Base-Backbone interact. energy: -0.156 local terms energy: -79.446949 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -142.182652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.182652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.182652 (E_RNA) where: Base-Base interactions energy: -62.427 where: short stacking energy: -44.025 Base-Backbone interact. energy: -0.330 local terms energy: -79.425132 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -104.706445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.706445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.706445 (E_RNA) where: Base-Base interactions energy: -45.069 where: short stacking energy: -40.177 Base-Backbone interact. energy: 2.911 local terms energy: -62.547780 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -372.706932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.706932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.706932 (E_RNA) where: Base-Base interactions energy: -258.485 where: short stacking energy: -106.495 Base-Backbone interact. energy: -0.169 local terms energy: -114.053395 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -369.183213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.183213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.183213 (E_RNA) where: Base-Base interactions energy: -259.084 where: short stacking energy: -97.453 Base-Backbone interact. energy: -0.131 local terms energy: -109.967973 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -31.185 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: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -345.967955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.967955 (E_RNA) where: Base-Base interactions energy: -239.001 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.185 local terms energy: -106.782089 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -330.691156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.691156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.691156 (E_RNA) where: Base-Base interactions energy: -233.944 where: short stacking energy: -90.892 Base-Backbone interact. energy: -0.279 local terms energy: -96.468124 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -344.219847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.219847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.219847 (E_RNA) where: Base-Base interactions energy: -247.948 where: short stacking energy: -91.136 Base-Backbone interact. energy: -0.198 local terms energy: -96.073853 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -270.889811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.889811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.889811 (E_RNA) where: Base-Base interactions energy: -168.761 where: short stacking energy: -97.758 Base-Backbone interact. energy: 0.068 local terms energy: -102.197202 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -24.278 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: 177 Temperature: 1.200000 Total energy: -176.925283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.925283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.925283 (E_RNA) where: Base-Base interactions energy: -96.317 where: short stacking energy: -66.613 Base-Backbone interact. energy: 0.018 local terms energy: -80.627142 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -191.026313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.026313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.026313 (E_RNA) where: Base-Base interactions energy: -105.974 where: short stacking energy: -59.302 Base-Backbone interact. energy: -0.288 local terms energy: -84.764602 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -111.563622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.563622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.563622 (E_RNA) where: Base-Base interactions energy: -40.874 where: short stacking energy: -25.652 Base-Backbone interact. energy: 1.624 local terms energy: -72.312972 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -109.438829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.438829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.438829 (E_RNA) where: Base-Base interactions energy: -39.588 where: short stacking energy: -38.055 Base-Backbone interact. energy: -0.422 local terms energy: -69.428679 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: 5.741 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: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -371.111233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.111233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.111233 (E_RNA) where: Base-Base interactions energy: -258.295 where: short stacking energy: -100.678 Base-Backbone interact. energy: -1.032 local terms energy: -111.785045 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -365.182901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.182901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.182901 (E_RNA) where: Base-Base interactions energy: -254.118 where: short stacking energy: -96.706 Base-Backbone interact. energy: -0.160 local terms energy: -110.904097 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -348.292956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.292956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.292956 (E_RNA) where: Base-Base interactions energy: -239.041 where: short stacking energy: -102.665 Base-Backbone interact. energy: -0.248 local terms energy: -109.004360 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -335.534933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.534933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.534933 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -87.851 Base-Backbone interact. energy: -0.183 local terms energy: -97.645189 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -329.121986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.121986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.121986 (E_RNA) where: Base-Base interactions energy: -228.484 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.489 local terms energy: -100.149551 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -24.566 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: 178 Temperature: 1.150000 Total energy: -265.418634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.418634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.418634 (E_RNA) where: Base-Base interactions energy: -173.471 where: short stacking energy: -78.324 Base-Backbone interact. energy: -0.603 local terms energy: -91.344559 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -194.422531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.422531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.422531 (E_RNA) where: Base-Base interactions energy: -116.194 where: short stacking energy: -44.678 Base-Backbone interact. energy: -0.413 local terms energy: -77.815207 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -15.235 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -174.356097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.356097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.356097 (E_RNA) where: Base-Base interactions energy: -85.638 where: short stacking energy: -49.843 Base-Backbone interact. energy: -0.769 local terms energy: -87.948825 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -124.487003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.487003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.487003 (E_RNA) where: Base-Base interactions energy: -55.441 where: short stacking energy: -35.560 Base-Backbone interact. energy: -0.644 local terms energy: -68.401336 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: 0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -116.137633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.137633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.137633 (E_RNA) where: Base-Base interactions energy: -56.955 where: short stacking energy: -37.920 Base-Backbone interact. energy: -0.045 local terms energy: -59.136671 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: 2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -360.176654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.176654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.176654 (E_RNA) where: Base-Base interactions energy: -248.865 where: short stacking energy: -94.993 Base-Backbone interact. energy: -1.198 local terms energy: -110.114268 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -367.464930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.464930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.464930 (E_RNA) where: Base-Base interactions energy: -258.955 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.393 local terms energy: -108.116632 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -348.904493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.904493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.904493 (E_RNA) where: Base-Base interactions energy: -251.240 where: short stacking energy: -111.976 Base-Backbone interact. energy: -0.320 local terms energy: -97.344515 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -323.083927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.083927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.083927 (E_RNA) where: Base-Base interactions energy: -226.942 where: short stacking energy: -84.048 Base-Backbone interact. energy: -1.046 local terms energy: -95.095816 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -347.104628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.104628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.104628 (E_RNA) where: Base-Base interactions energy: -248.913 where: short stacking energy: -92.192 Base-Backbone interact. energy: -0.208 local terms energy: -97.983982 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -262.858476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.858476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.858476 (E_RNA) where: Base-Base interactions energy: -166.478 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.061 local terms energy: -96.319439 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -20.170 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: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -186.263938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.263938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.263938 (E_RNA) where: Base-Base interactions energy: -109.810 where: short stacking energy: -52.010 Base-Backbone interact. energy: 0.784 local terms energy: -77.237924 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -152.156125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.156125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.156125 (E_RNA) where: Base-Base interactions energy: -91.672 where: short stacking energy: -46.312 Base-Backbone interact. energy: -0.667 local terms energy: -59.816374 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: 3.044 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: 179 Temperature: 1.300000 Total energy: -115.143715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.143715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.143715 (E_RNA) where: Base-Base interactions energy: -42.611 where: short stacking energy: -41.021 Base-Backbone interact. energy: 0.830 local terms energy: -73.362839 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -106.045227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.045227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045227 (E_RNA) where: Base-Base interactions energy: -51.094 where: short stacking energy: -49.933 Base-Backbone interact. energy: -0.251 local terms energy: -54.699492 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -376.166041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.166041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.166041 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.249 local terms energy: -110.562880 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -359.418936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.418936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.418936 (E_RNA) where: Base-Base interactions energy: -254.399 where: short stacking energy: -90.613 Base-Backbone interact. energy: -1.454 local terms energy: -103.565826 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -340.198810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.198810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.198810 (E_RNA) where: Base-Base interactions energy: -231.445 where: short stacking energy: -98.398 Base-Backbone interact. energy: 0.916 local terms energy: -109.670710 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -25.677 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -325.152709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.152709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.152709 (E_RNA) where: Base-Base interactions energy: -233.783 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.275 local terms energy: -91.094830 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -17.790 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -353.594547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.594547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.594547 (E_RNA) where: Base-Base interactions energy: -252.433 where: short stacking energy: -93.785 Base-Backbone interact. energy: -1.019 local terms energy: -100.143055 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -252.545455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.545455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.545455 (E_RNA) where: Base-Base interactions energy: -162.531 where: short stacking energy: -77.805 Base-Backbone interact. energy: -0.113 local terms energy: -89.902332 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -18.720 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -206.927495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.927495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.927495 (E_RNA) where: Base-Base interactions energy: -119.169 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.288 local terms energy: -87.470035 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -12.667 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -165.748999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.748999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.748999 (E_RNA) where: Base-Base interactions energy: -82.475 where: short stacking energy: -38.163 Base-Backbone interact. energy: 2.118 local terms energy: -85.391830 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -7.877 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -103.707823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.707823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.707823 (E_RNA) where: Base-Base interactions energy: -44.421 where: short stacking energy: -32.917 Base-Backbone interact. energy: -0.294 local terms energy: -58.992878 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -103.233129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.233129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.233129 (E_RNA) where: Base-Base interactions energy: -44.413 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.323 local terms energy: -58.496732 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -5.571 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -367.683156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.683156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.683156 (E_RNA) where: Base-Base interactions energy: -264.646 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.246 local terms energy: -102.790972 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -369.374124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.374124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.374124 (E_RNA) where: Base-Base interactions energy: -263.864 where: short stacking energy: -101.837 Base-Backbone interact. energy: -0.685 local terms energy: -104.825102 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -26.478 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -327.995326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.995326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.995326 (E_RNA) where: Base-Base interactions energy: -226.038 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.792 local terms energy: -101.165101 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -25.779 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -351.166481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.166481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.166481 (E_RNA) where: Base-Base interactions energy: -251.616 where: short stacking energy: -91.708 Base-Backbone interact. energy: 0.264 local terms energy: -99.814349 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -323.613799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.613799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.613799 (E_RNA) where: Base-Base interactions energy: -234.625 where: short stacking energy: -87.962 Base-Backbone interact. energy: -0.604 local terms energy: -88.385322 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -271.059587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.059587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.059587 (E_RNA) where: Base-Base interactions energy: -185.846 where: short stacking energy: -81.888 Base-Backbone interact. energy: 1.570 local terms energy: -86.783569 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -10.649 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: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -214.059165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.059165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.059165 (E_RNA) where: Base-Base interactions energy: -144.746 where: short stacking energy: -61.126 Base-Backbone interact. energy: -1.096 local terms energy: -68.216871 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -151.980144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.980144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.980144 (E_RNA) where: Base-Base interactions energy: -88.654 where: short stacking energy: -44.785 Base-Backbone interact. energy: -0.161 local terms energy: -63.165030 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -166.360120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.360120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.360120 (E_RNA) where: Base-Base interactions energy: -91.392 where: short stacking energy: -55.398 Base-Backbone interact. energy: -0.122 local terms energy: -74.846060 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -125.836786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.836786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.836786 (E_RNA) where: Base-Base interactions energy: -52.161 where: short stacking energy: -32.274 Base-Backbone interact. energy: -1.165 local terms energy: -72.510832 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -371.616552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.616552 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.256 local terms energy: -106.746072 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -369.496212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.496212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.496212 (E_RNA) where: Base-Base interactions energy: -260.695 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.081 local terms energy: -108.719705 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -362.917944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.917944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.917944 (E_RNA) where: Base-Base interactions energy: -260.243 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.331 local terms energy: -102.344284 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -25.653 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -317.607169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.607169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.607169 (E_RNA) where: Base-Base interactions energy: -220.035 where: short stacking energy: -93.836 Base-Backbone interact. energy: -0.775 local terms energy: -96.797711 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -11.100 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -330.505599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.505599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.505599 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.267 local terms energy: -98.255273 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -263.353170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.353170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.353170 (E_RNA) where: Base-Base interactions energy: -181.528 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.139 local terms energy: -81.685400 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -195.142095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.142095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.142095 (E_RNA) where: Base-Base interactions energy: -118.045 where: short stacking energy: -54.512 Base-Backbone interact. energy: -0.371 local terms energy: -76.726355 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -184.101062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.101062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.101062 (E_RNA) where: Base-Base interactions energy: -104.587 where: short stacking energy: -59.036 Base-Backbone interact. energy: -0.241 local terms energy: -79.272609 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -11.935 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -137.652386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.652386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.652386 (E_RNA) where: Base-Base interactions energy: -80.982 where: short stacking energy: -35.986 Base-Backbone interact. energy: -0.251 local terms energy: -56.419189 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -97.714485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.714485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.714485 (E_RNA) where: Base-Base interactions energy: -34.455 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.276 local terms energy: -62.982941 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: 2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -371.568487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.568487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.568487 (E_RNA) where: Base-Base interactions energy: -259.226 where: short stacking energy: -96.550 Base-Backbone interact. energy: -0.292 local terms energy: -112.050654 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -346.155723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.155723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.155723 (E_RNA) where: Base-Base interactions energy: -235.714 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.214 local terms energy: -110.227956 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -27.801 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -357.403137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.403137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.403137 (E_RNA) where: Base-Base interactions energy: -255.098 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.421 local terms energy: -101.883387 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -16.195 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -329.187433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.187433 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.166 local terms energy: -96.866825 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -325.056156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.056156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.056156 (E_RNA) where: Base-Base interactions energy: -229.718 where: short stacking energy: -90.400 Base-Backbone interact. energy: -0.240 local terms energy: -95.098117 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -296.621586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.621586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.621586 (E_RNA) where: Base-Base interactions energy: -202.558 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.195 local terms energy: -93.868601 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -26.312 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -199.198177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.198177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.198177 (E_RNA) where: Base-Base interactions energy: -104.406 where: short stacking energy: -64.556 Base-Backbone interact. energy: -0.265 local terms energy: -94.527604 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -205.124304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.124304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.124304 (E_RNA) where: Base-Base interactions energy: -127.284 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.551 local terms energy: -77.288764 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -13.112 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -103.537854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.537854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.537854 (E_RNA) where: Base-Base interactions energy: -44.296 where: short stacking energy: -40.472 Base-Backbone interact. energy: -0.050 local terms energy: -59.192340 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: 0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -103.313275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.313275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.313275 (E_RNA) where: Base-Base interactions energy: -45.374 where: short stacking energy: -36.770 Base-Backbone interact. energy: -1.144 local terms energy: -56.795942 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: 1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -372.307268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.307268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.307268 (E_RNA) where: Base-Base interactions energy: -257.988 where: short stacking energy: -103.155 Base-Backbone interact. energy: -0.191 local terms energy: -114.128314 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -28.457 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -363.372463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.372463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.372463 (E_RNA) where: Base-Base interactions energy: -262.874 where: short stacking energy: -93.697 Base-Backbone interact. energy: 0.100 local terms energy: -100.598465 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -15.005 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -355.164260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.164260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.164260 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -102.995 Base-Backbone interact. energy: -0.767 local terms energy: -98.756702 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -23.958 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -331.211648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.211648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.211648 (E_RNA) where: Base-Base interactions energy: -234.244 where: short stacking energy: -94.096 Base-Backbone interact. energy: -0.081 local terms energy: -96.887040 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -282.431619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.431619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.431619 (E_RNA) where: Base-Base interactions energy: -179.294 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.018 local terms energy: -103.119453 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -28.820 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: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -326.674293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.674293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.674293 (E_RNA) where: Base-Base interactions energy: -233.017 where: short stacking energy: -100.213 Base-Backbone interact. energy: -0.854 local terms energy: -92.804111 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -194.104162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.104162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.104162 (E_RNA) where: Base-Base interactions energy: -108.398 where: short stacking energy: -52.475 Base-Backbone interact. energy: 0.556 local terms energy: -86.262009 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -192.642296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.642296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.642296 (E_RNA) where: Base-Base interactions energy: -120.716 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.309 local terms energy: -71.617513 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -112.829982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.829982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.829982 (E_RNA) where: Base-Base interactions energy: -37.967 where: short stacking energy: -35.645 Base-Backbone interact. energy: 0.426 local terms energy: -75.289372 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -110.155887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.155887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.155887 (E_RNA) where: Base-Base interactions energy: -47.601 where: short stacking energy: -36.000 Base-Backbone interact. energy: -0.225 local terms energy: -62.329062 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -374.979498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.979498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.979498 (E_RNA) where: Base-Base interactions energy: -264.501 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.806 local terms energy: -109.672218 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -360.321533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.321533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.321533 (E_RNA) where: Base-Base interactions energy: -251.017 where: short stacking energy: -93.008 Base-Backbone interact. energy: -0.181 local terms energy: -109.124162 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -25.424 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -357.236629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.236629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.236629 (E_RNA) where: Base-Base interactions energy: -247.082 where: short stacking energy: -95.924 Base-Backbone interact. energy: -1.067 local terms energy: -109.087357 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -30.459 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -324.815560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.815560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.815560 (E_RNA) where: Base-Base interactions energy: -231.208 where: short stacking energy: -92.376 Base-Backbone interact. energy: -0.051 local terms energy: -93.556485 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -281.280224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.280224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.280224 (E_RNA) where: Base-Base interactions energy: -179.891 where: short stacking energy: -94.302 Base-Backbone interact. energy: -0.172 local terms energy: -101.217134 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -321.543580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543580 (E_RNA) where: Base-Base interactions energy: -226.189 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.230 local terms energy: -95.124023 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -223.284344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.284344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.284344 (E_RNA) where: Base-Base interactions energy: -140.831 where: short stacking energy: -60.408 Base-Backbone interact. energy: -0.187 local terms energy: -82.266826 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -8.109 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -183.155775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.155775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.155775 (E_RNA) where: Base-Base interactions energy: -99.218 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.010 local terms energy: -83.927538 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -16.201 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: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -108.181287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.181287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.181287 (E_RNA) where: Base-Base interactions energy: -39.723 where: short stacking energy: -34.697 Base-Backbone interact. energy: -0.131 local terms energy: -68.327103 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -12.670 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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -110.280105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.280105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.280105 (E_RNA) where: Base-Base interactions energy: -39.891 where: short stacking energy: -36.464 Base-Backbone interact. energy: -0.056 local terms energy: -70.332560 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -8.172 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: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -372.569838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.569838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.569838 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -101.908 Base-Backbone interact. energy: -3.045 local terms energy: -105.078389 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -363.772296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.772296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.772296 (E_RNA) where: Base-Base interactions energy: -260.565 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.216 local terms energy: -102.991218 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.145 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -365.963218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.963218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.963218 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -100.095 Base-Backbone interact. energy: -0.303 local terms energy: -112.814220 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -30.093 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -331.432352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.432352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.432352 (E_RNA) where: Base-Base interactions energy: -235.572 where: short stacking energy: -88.326 Base-Backbone interact. energy: -0.805 local terms energy: -95.054915 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -311.827803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.827803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.827803 (E_RNA) where: Base-Base interactions energy: -225.576 where: short stacking energy: -82.272 Base-Backbone interact. energy: 1.029 local terms energy: -87.280379 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -264.898383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.898383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.898383 (E_RNA) where: Base-Base interactions energy: -177.577 where: short stacking energy: -86.488 Base-Backbone interact. energy: 1.131 local terms energy: -88.452339 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -22.513 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: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -188.044369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.044369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.044369 (E_RNA) where: Base-Base interactions energy: -116.819 where: short stacking energy: -59.368 Base-Backbone interact. energy: 2.381 local terms energy: -73.606126 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -203.066519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.066519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.066519 (E_RNA) where: Base-Base interactions energy: -128.996 where: short stacking energy: -68.809 Base-Backbone interact. energy: 0.309 local terms energy: -74.380150 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -120.125968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.125968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.125968 (E_RNA) where: Base-Base interactions energy: -62.669 where: short stacking energy: -28.007 Base-Backbone interact. energy: 0.532 local terms energy: -57.988539 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: 5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -119.439820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.439820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.439820 (E_RNA) where: Base-Base interactions energy: -52.906 where: short stacking energy: -36.202 Base-Backbone interact. energy: -0.438 local terms energy: -66.095595 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: 1.216 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -385.152070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.152070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.152070 (E_RNA) where: Base-Base interactions energy: -272.194 where: short stacking energy: -100.964 Base-Backbone interact. energy: -0.793 local terms energy: -112.165071 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -25.400 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -365.966248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.966248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.966248 (E_RNA) where: Base-Base interactions energy: -251.965 where: short stacking energy: -97.291 Base-Backbone interact. energy: -0.476 local terms energy: -113.526121 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -361.851365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.851365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.851365 (E_RNA) where: Base-Base interactions energy: -265.790 where: short stacking energy: -102.963 Base-Backbone interact. energy: 1.182 local terms energy: -97.243689 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -338.276181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.276181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.276181 (E_RNA) where: Base-Base interactions energy: -242.654 where: short stacking energy: -99.930 Base-Backbone interact. energy: 2.824 local terms energy: -98.445991 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -314.571782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.571782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.571782 (E_RNA) where: Base-Base interactions energy: -221.645 where: short stacking energy: -81.509 Base-Backbone interact. energy: -0.801 local terms energy: -92.125814 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -257.243523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.243523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.243523 (E_RNA) where: Base-Base interactions energy: -160.939 where: short stacking energy: -78.382 Base-Backbone interact. energy: -0.146 local terms energy: -96.158662 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -191.990134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.990134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.990134 (E_RNA) where: Base-Base interactions energy: -105.613 where: short stacking energy: -49.090 Base-Backbone interact. energy: -0.164 local terms energy: -86.212721 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -191.080115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.080115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.080115 (E_RNA) where: Base-Base interactions energy: -121.170 where: short stacking energy: -51.946 Base-Backbone interact. energy: -0.202 local terms energy: -69.707869 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -8.746 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -119.529482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.529482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.529482 (E_RNA) where: Base-Base interactions energy: -49.883 where: short stacking energy: -22.998 Base-Backbone interact. energy: -0.175 local terms energy: -69.470876 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -2.790 tors. eta vs tors. theta energy: 0.668 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -105.982895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.982895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.982895 (E_RNA) where: Base-Base interactions energy: -39.402 where: short stacking energy: -37.604 Base-Backbone interact. energy: 2.094 local terms energy: -68.674968 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -370.844876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.844876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.844876 (E_RNA) where: Base-Base interactions energy: -264.159 where: short stacking energy: -101.195 Base-Backbone interact. energy: -0.618 local terms energy: -106.067284 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -27.856 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: 188 Temperature: 0.950000 Total energy: -375.463510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.463510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.463510 (E_RNA) where: Base-Base interactions energy: -272.136 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.227 local terms energy: -103.099733 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -9.024 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -340.692836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.692836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.692836 (E_RNA) where: Base-Base interactions energy: -238.172 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.240 local terms energy: -102.281003 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -337.153329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.153329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.153329 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.196 local terms energy: -97.261540 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -24.187 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: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -331.270413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.270413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.270413 (E_RNA) where: Base-Base interactions energy: -233.052 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.138 local terms energy: -98.081102 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -263.457452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.457452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.457452 (E_RNA) where: Base-Base interactions energy: -167.410 where: short stacking energy: -85.264 Base-Backbone interact. energy: -0.215 local terms energy: -95.832284 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -21.207 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: 188 Temperature: 1.200000 Total energy: -181.811895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.811895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.811895 (E_RNA) where: Base-Base interactions energy: -116.408 where: short stacking energy: -55.737 Base-Backbone interact. energy: 0.192 local terms energy: -65.595846 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: 1.565 tors. eta vs tors. theta energy: -13.176 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -199.851314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.851314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.851314 (E_RNA) where: Base-Base interactions energy: -123.360 where: short stacking energy: -52.432 Base-Backbone interact. energy: -0.261 local terms energy: -76.229392 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -9.309 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: 188 Temperature: 1.300000 Total energy: -119.916572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.916572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.916572 (E_RNA) where: Base-Base interactions energy: -54.897 where: short stacking energy: -42.586 Base-Backbone interact. energy: -0.203 local terms energy: -64.816847 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -103.001741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.001741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.001741 (E_RNA) where: Base-Base interactions energy: -35.273 where: short stacking energy: -29.275 Base-Backbone interact. energy: 1.727 local terms energy: -69.455640 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -5.154 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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -362.659349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.659349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.659349 (E_RNA) where: Base-Base interactions energy: -254.936 where: short stacking energy: -94.519 Base-Backbone interact. energy: -0.971 local terms energy: -106.752437 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -366.082786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.082786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.082786 (E_RNA) where: Base-Base interactions energy: -257.339 where: short stacking energy: -99.583 Base-Backbone interact. energy: -2.018 local terms energy: -106.726182 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -343.180601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.180601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.180601 (E_RNA) where: Base-Base interactions energy: -242.768 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.604 local terms energy: -99.807913 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -353.912059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.912059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.912059 (E_RNA) where: Base-Base interactions energy: -247.343 where: short stacking energy: -90.200 Base-Backbone interact. energy: -0.674 local terms energy: -105.894891 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -329.283784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.283784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.283784 (E_RNA) where: Base-Base interactions energy: -233.169 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.154 local terms energy: -95.960735 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -268.955725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.955725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.955725 (E_RNA) where: Base-Base interactions energy: -184.574 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.167 local terms energy: -84.213903 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -198.141341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.141341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.141341 (E_RNA) where: Base-Base interactions energy: -129.129 where: short stacking energy: -48.057 Base-Backbone interact. energy: -0.668 local terms energy: -68.344651 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -7.685 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -196.266061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.266061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.266061 (E_RNA) where: Base-Base interactions energy: -118.229 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.711 local terms energy: -77.325607 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -109.511651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.511651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.511651 (E_RNA) where: Base-Base interactions energy: -38.999 where: short stacking energy: -37.988 Base-Backbone interact. energy: -0.707 local terms energy: -69.805421 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -98.413285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.413285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.413285 (E_RNA) where: Base-Base interactions energy: -37.929 where: short stacking energy: -37.929 Base-Backbone interact. energy: -1.153 local terms energy: -59.331145 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: 2.066 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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -371.614716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.614716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.614716 (E_RNA) where: Base-Base interactions energy: -264.222 where: short stacking energy: -100.111 Base-Backbone interact. energy: -0.638 local terms energy: -106.754986 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -27.418 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: 190 Temperature: 0.950000 Total energy: -363.354272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.354272 (E_RNA) where: Base-Base interactions energy: -252.345 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.548 local terms energy: -110.461201 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -366.501117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.501117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.501117 (E_RNA) where: Base-Base interactions energy: -252.419 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.277 local terms energy: -113.805222 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -320.507258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.507258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.507258 (E_RNA) where: Base-Base interactions energy: -222.073 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.954 local terms energy: -97.479780 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -15.608 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -321.950341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.950341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.950341 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -86.580 Base-Backbone interact. energy: -0.084 local terms energy: -91.331638 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -246.392162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.392162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.392162 (E_RNA) where: Base-Base interactions energy: -163.161 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.589 local terms energy: -82.641620 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -11.865 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: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -192.353792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.353792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.353792 (E_RNA) where: Base-Base interactions energy: -104.897 where: short stacking energy: -44.620 Base-Backbone interact. energy: -0.480 local terms energy: -86.976565 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -6.710 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: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -218.575199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.575199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.575199 (E_RNA) where: Base-Base interactions energy: -147.207 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.463 local terms energy: -70.904964 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -104.326567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.326567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.326567 (E_RNA) where: Base-Base interactions energy: -36.282 where: short stacking energy: -30.147 Base-Backbone interact. energy: -0.567 local terms energy: -67.477310 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -109.026135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.026135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.026135 (E_RNA) where: Base-Base interactions energy: -37.587 where: short stacking energy: -37.282 Base-Backbone interact. energy: -0.261 local terms energy: -71.178460 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -371.093246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.093246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.093246 (E_RNA) where: Base-Base interactions energy: -266.765 where: short stacking energy: -105.326 Base-Backbone interact. energy: -0.376 local terms energy: -103.951777 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -30.922 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -369.198454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.198454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.198454 (E_RNA) where: Base-Base interactions energy: -262.445 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.560 local terms energy: -106.193139 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -358.762663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.762663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.762663 (E_RNA) where: Base-Base interactions energy: -263.878 where: short stacking energy: -94.140 Base-Backbone interact. energy: -0.168 local terms energy: -94.715761 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -332.933539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.933539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.933539 (E_RNA) where: Base-Base interactions energy: -234.576 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.027 local terms energy: -98.330622 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -21.707 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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -329.534983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.534983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.534983 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.143 local terms energy: -94.139141 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -218.275218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.275218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.275218 (E_RNA) where: Base-Base interactions energy: -141.929 where: short stacking energy: -60.890 Base-Backbone interact. energy: -0.271 local terms energy: -76.075409 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -253.776660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.776660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.776660 (E_RNA) where: Base-Base interactions energy: -168.483 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.502 local terms energy: -84.791569 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -178.905504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.905504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.905504 (E_RNA) where: Base-Base interactions energy: -112.485 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.086 local terms energy: -66.334921 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -111.352751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.352751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.352751 (E_RNA) where: Base-Base interactions energy: -37.511 where: short stacking energy: -35.715 Base-Backbone interact. energy: -0.101 local terms energy: -73.740109 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -1.760 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -104.363613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.363613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.363613 (E_RNA) where: Base-Base interactions energy: -41.905 where: short stacking energy: -31.325 Base-Backbone interact. energy: -0.384 local terms energy: -62.074971 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: 2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -373.257572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.257572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.257572 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -102.773 Base-Backbone interact. energy: -1.933 local terms energy: -108.561148 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -370.241848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.241848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.241848 (E_RNA) where: Base-Base interactions energy: -260.935 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.261 local terms energy: -109.045643 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -28.405 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -359.279704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.279704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.279704 (E_RNA) where: Base-Base interactions energy: -258.249 where: short stacking energy: -100.924 Base-Backbone interact. energy: -0.356 local terms energy: -100.674441 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -336.367499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.367499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.367499 (E_RNA) where: Base-Base interactions energy: -237.282 where: short stacking energy: -92.944 Base-Backbone interact. energy: 0.417 local terms energy: -99.501924 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -323.272476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.272476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.272476 (E_RNA) where: Base-Base interactions energy: -236.996 where: short stacking energy: -84.744 Base-Backbone interact. energy: -0.314 local terms energy: -85.961893 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -224.338857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.338857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.338857 (E_RNA) where: Base-Base interactions energy: -142.245 where: short stacking energy: -70.100 Base-Backbone interact. energy: -0.301 local terms energy: -81.792355 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -255.727290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.727290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.727290 (E_RNA) where: Base-Base interactions energy: -164.715 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.024 local terms energy: -90.988215 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -182.867417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.867417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.867417 (E_RNA) where: Base-Base interactions energy: -112.747 where: short stacking energy: -63.601 Base-Backbone interact. energy: -0.372 local terms energy: -69.748060 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -13.005 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: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -129.659838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.659838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.659838 (E_RNA) where: Base-Base interactions energy: -52.437 where: short stacking energy: -49.992 Base-Backbone interact. energy: -0.107 local terms energy: -77.115558 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -141.688707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.688707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.688707 (E_RNA) where: Base-Base interactions energy: -68.689 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.412 local terms energy: -72.587395 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -374.188085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.188085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.188085 (E_RNA) where: Base-Base interactions energy: -263.851 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.856 local terms energy: -109.481002 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -365.295604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.295604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.295604 (E_RNA) where: Base-Base interactions energy: -254.806 where: short stacking energy: -99.514 Base-Backbone interact. energy: -0.728 local terms energy: -109.761787 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -28.700 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -365.542943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.542943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.542943 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -98.874 Base-Backbone interact. energy: -0.665 local terms energy: -110.399358 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -326.001622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.001622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.001622 (E_RNA) where: Base-Base interactions energy: -231.250 where: short stacking energy: -92.623 Base-Backbone interact. energy: -1.054 local terms energy: -93.697725 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -332.386592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.386592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.386592 (E_RNA) where: Base-Base interactions energy: -233.512 where: short stacking energy: -88.681 Base-Backbone interact. energy: -0.154 local terms energy: -98.721089 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -293.883477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.883477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.883477 (E_RNA) where: Base-Base interactions energy: -203.561 where: short stacking energy: -87.979 Base-Backbone interact. energy: -0.227 local terms energy: -90.095147 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -228.455283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.455283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.455283 (E_RNA) where: Base-Base interactions energy: -129.012 where: short stacking energy: -70.206 Base-Backbone interact. energy: 0.558 local terms energy: -100.001267 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -188.004446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.004446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.004446 (E_RNA) where: Base-Base interactions energy: -134.307 where: short stacking energy: -42.857 Base-Backbone interact. energy: -0.322 local terms energy: -53.376027 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -5.201 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -110.483425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.483425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.483425 (E_RNA) where: Base-Base interactions energy: -38.119 where: short stacking energy: -36.285 Base-Backbone interact. energy: 0.844 local terms energy: -73.208419 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -8.064 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -152.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.205434 (E_RNA) where: Base-Base interactions energy: -92.866 where: short stacking energy: -47.240 Base-Backbone interact. energy: 0.627 local terms energy: -59.967044 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -374.688934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.688934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.688934 (E_RNA) where: Base-Base interactions energy: -260.406 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.587 local terms energy: -113.696303 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -367.237330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.237330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.237330 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -100.879 Base-Backbone interact. energy: -0.910 local terms energy: -102.003182 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -27.911 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -356.340075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.340075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.340075 (E_RNA) where: Base-Base interactions energy: -259.774 where: short stacking energy: -102.931 Base-Backbone interact. energy: -0.252 local terms energy: -96.314421 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -328.934955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.934955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.934955 (E_RNA) where: Base-Base interactions energy: -230.593 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.628 local terms energy: -97.713663 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -307.275799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.275799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.275799 (E_RNA) where: Base-Base interactions energy: -208.155 where: short stacking energy: -98.276 Base-Backbone interact. energy: 0.596 local terms energy: -99.716466 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -14.325 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: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -313.918579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.918579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.918579 (E_RNA) where: Base-Base interactions energy: -226.934 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.963 local terms energy: -86.021563 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -251.378611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.378611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.378611 (E_RNA) where: Base-Base interactions energy: -175.999 where: short stacking energy: -70.910 Base-Backbone interact. energy: -1.127 local terms energy: -74.252604 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -12.377 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -204.004554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004554 (E_RNA) where: Base-Base interactions energy: -121.361 where: short stacking energy: -59.012 Base-Backbone interact. energy: -0.033 local terms energy: -82.609784 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -171.303360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.303360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.303360 (E_RNA) where: Base-Base interactions energy: -90.867 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.408 local terms energy: -80.028984 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -8.512 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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -135.743894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.743894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.743894 (E_RNA) where: Base-Base interactions energy: -60.914 where: short stacking energy: -52.304 Base-Backbone interact. energy: -0.105 local terms energy: -74.724485 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -10.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -365.756800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.756800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.756800 (E_RNA) where: Base-Base interactions energy: -254.373 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.840 local terms energy: -110.543430 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -29.782 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -368.425977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.425977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.425977 (E_RNA) where: Base-Base interactions energy: -260.869 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.532 local terms energy: -107.025012 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -357.457055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.457055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.457055 (E_RNA) where: Base-Base interactions energy: -255.804 where: short stacking energy: -101.169 Base-Backbone interact. energy: 0.130 local terms energy: -101.783183 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -29.212 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -336.582948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.582948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.582948 (E_RNA) where: Base-Base interactions energy: -238.639 where: short stacking energy: -95.337 Base-Backbone interact. energy: -1.282 local terms energy: -96.661675 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -24.784 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -305.525264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.525264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.525264 (E_RNA) where: Base-Base interactions energy: -204.067 where: short stacking energy: -88.552 Base-Backbone interact. energy: -0.244 local terms energy: -101.214146 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -24.341 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: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -323.621584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.621584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.621584 (E_RNA) where: Base-Base interactions energy: -223.838 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.574 local terms energy: -99.210047 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -220.417086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.417086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.417086 (E_RNA) where: Base-Base interactions energy: -144.711 where: short stacking energy: -62.870 Base-Backbone interact. energy: 1.232 local terms energy: -76.937446 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -158.833803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.833803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.833803 (E_RNA) where: Base-Base interactions energy: -86.826 where: short stacking energy: -39.163 Base-Backbone interact. energy: -0.286 local terms energy: -71.721689 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -191.962011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.962011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.962011 (E_RNA) where: Base-Base interactions energy: -114.011 where: short stacking energy: -61.645 Base-Backbone interact. energy: 0.336 local terms energy: -78.286632 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -128.648327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.648327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.648327 (E_RNA) where: Base-Base interactions energy: -63.905 where: short stacking energy: -36.910 Base-Backbone interact. energy: 0.576 local terms energy: -65.319360 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -372.540165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.540165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540165 (E_RNA) where: Base-Base interactions energy: -267.435 where: short stacking energy: -104.448 Base-Backbone interact. energy: -0.464 local terms energy: -104.641261 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -26.906 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -366.553515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.553515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.553515 (E_RNA) where: Base-Base interactions energy: -262.149 where: short stacking energy: -93.973 Base-Backbone interact. energy: -0.270 local terms energy: -104.134831 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -332.931539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.931539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.931539 (E_RNA) where: Base-Base interactions energy: -224.546 where: short stacking energy: -92.684 Base-Backbone interact. energy: -0.402 local terms energy: -107.984131 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -356.295356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.295356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295356 (E_RNA) where: Base-Base interactions energy: -251.276 where: short stacking energy: -96.215 Base-Backbone interact. energy: -0.836 local terms energy: -104.183264 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -326.210750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.210750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.210750 (E_RNA) where: Base-Base interactions energy: -234.307 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.163 local terms energy: -91.740499 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -311.918617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.918617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.918617 (E_RNA) where: Base-Base interactions energy: -218.498 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.180 local terms energy: -93.241023 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -263.554800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.554800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.554800 (E_RNA) where: Base-Base interactions energy: -168.142 where: short stacking energy: -70.164 Base-Backbone interact. energy: -0.284 local terms energy: -95.128658 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -161.493546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.493546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.493546 (E_RNA) where: Base-Base interactions energy: -77.998 where: short stacking energy: -43.723 Base-Backbone interact. energy: -1.014 local terms energy: -82.481566 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.973 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -177.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.867472 (E_RNA) where: Base-Base interactions energy: -111.317 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.190 local terms energy: -66.360930 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -8.218 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -8.803 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: 196 Temperature: 1.350000 Total energy: -100.743895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.743895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.743895 (E_RNA) where: Base-Base interactions energy: -32.949 where: short stacking energy: -30.643 Base-Backbone interact. energy: -0.196 local terms energy: -67.599325 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: 0.057 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -377.515724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.515724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.515724 (E_RNA) where: Base-Base interactions energy: -259.387 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.741 local terms energy: -117.387280 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.522 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -373.287273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.287273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.287273 (E_RNA) where: Base-Base interactions energy: -255.628 where: short stacking energy: -93.150 Base-Backbone interact. energy: -0.672 local terms energy: -116.987159 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -28.761 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -338.070122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.070122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.070122 (E_RNA) where: Base-Base interactions energy: -230.523 where: short stacking energy: -100.890 Base-Backbone interact. energy: -0.151 local terms energy: -107.395605 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -28.198 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -348.176660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.176660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.176660 (E_RNA) where: Base-Base interactions energy: -249.257 where: short stacking energy: -85.989 Base-Backbone interact. energy: -1.062 local terms energy: -97.857761 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -328.099858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.099858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.099858 (E_RNA) where: Base-Base interactions energy: -225.355 where: short stacking energy: -80.373 Base-Backbone interact. energy: 0.136 local terms energy: -102.880837 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -312.154837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.154837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.154837 (E_RNA) where: Base-Base interactions energy: -219.427 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.050 local terms energy: -92.678307 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -251.835835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.835835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.835835 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -75.717 Base-Backbone interact. energy: 0.811 local terms energy: -88.909178 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -20.107 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: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -163.404859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.404859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.404859 (E_RNA) where: Base-Base interactions energy: -96.025 where: short stacking energy: -47.701 Base-Backbone interact. energy: -0.515 local terms energy: -66.865041 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -159.743394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.743394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.743394 (E_RNA) where: Base-Base interactions energy: -80.893 where: short stacking energy: -47.080 Base-Backbone interact. energy: -0.194 local terms energy: -78.655970 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -99.647173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.647173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.647173 (E_RNA) where: Base-Base interactions energy: -40.257 where: short stacking energy: -26.948 Base-Backbone interact. energy: -0.358 local terms energy: -59.032460 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -8.170 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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -367.925847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.925847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.925847 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -100.736 Base-Backbone interact. energy: 1.444 local terms energy: -108.784572 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -368.348076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.348076 (E_RNA) where: Base-Base interactions energy: -253.581 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.119 local terms energy: -114.648316 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -30.050 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: 198 Temperature: 1.000000 Total energy: -368.570245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.570245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.570245 (E_RNA) where: Base-Base interactions energy: -260.911 where: short stacking energy: -102.092 Base-Backbone interact. energy: -0.450 local terms energy: -107.209181 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -25.954 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -327.071003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.071003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.071003 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -97.168 Base-Backbone interact. energy: -0.101 local terms energy: -104.996213 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -304.229117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.229117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.229117 (E_RNA) where: Base-Base interactions energy: -205.715 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.204 local terms energy: -98.310534 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -319.787433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.787433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.787433 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -89.387 Base-Backbone interact. energy: 0.486 local terms energy: -95.934938 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -267.388855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.388855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.388855 (E_RNA) where: Base-Base interactions energy: -182.359 where: short stacking energy: -63.789 Base-Backbone interact. energy: -0.246 local terms energy: -84.782998 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -192.914404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.914404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.914404 (E_RNA) where: Base-Base interactions energy: -112.724 where: short stacking energy: -42.208 Base-Backbone interact. energy: -0.480 local terms energy: -79.710621 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -6.519 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: 198 Temperature: 1.300000 Total energy: -111.413559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.413559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.413559 (E_RNA) where: Base-Base interactions energy: -61.729 where: short stacking energy: -37.255 Base-Backbone interact. energy: 0.283 local terms energy: -49.967810 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: 6.214 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: 198 Temperature: 1.350000 Total energy: -152.965116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.965116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.965116 (E_RNA) where: Base-Base interactions energy: -80.420 where: short stacking energy: -39.809 Base-Backbone interact. energy: 0.871 local terms energy: -73.416449 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -378.377520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.377520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.377520 (E_RNA) where: Base-Base interactions energy: -269.022 where: short stacking energy: -100.538 Base-Backbone interact. energy: -1.163 local terms energy: -108.193067 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -29.361 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -370.691956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.691956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.691956 (E_RNA) where: Base-Base interactions energy: -265.140 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.247 local terms energy: -105.304535 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -26.424 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -353.712104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.712104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.712104 (E_RNA) where: Base-Base interactions energy: -251.268 where: short stacking energy: -97.032 Base-Backbone interact. energy: -0.703 local terms energy: -101.741635 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -29.139 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -324.241279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.241279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.241279 (E_RNA) where: Base-Base interactions energy: -217.209 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.055 local terms energy: -106.977257 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -324.859137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.859137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.859137 (E_RNA) where: Base-Base interactions energy: -220.713 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.514 local terms energy: -103.632050 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -316.714295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714295 (E_RNA) where: Base-Base interactions energy: -233.337 where: short stacking energy: -83.807 Base-Backbone interact. energy: -1.385 local terms energy: -81.991937 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -299.360711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.360711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.360711 (E_RNA) where: Base-Base interactions energy: -199.512 where: short stacking energy: -72.064 Base-Backbone interact. energy: -0.698 local terms energy: -99.150315 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -197.616328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.616328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.616328 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -60.227 Base-Backbone interact. energy: 1.349 local terms energy: -77.858249 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -120.701925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.701925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.701925 (E_RNA) where: Base-Base interactions energy: -46.878 where: short stacking energy: -30.575 Base-Backbone interact. energy: -0.113 local terms energy: -73.710745 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -3.385 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -139.401331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.401331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.401331 (E_RNA) where: Base-Base interactions energy: -61.363 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.336 local terms energy: -77.702134 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -379.583786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.583786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.583786 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -101.961 Base-Backbone interact. energy: 0.482 local terms energy: -119.929920 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -369.494473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.494473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.494473 (E_RNA) where: Base-Base interactions energy: -252.495 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.250 local terms energy: -116.749567 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -319.163795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.163795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.163795 (E_RNA) where: Base-Base interactions energy: -214.758 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.036 local terms energy: -104.370053 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -28.046 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -349.695196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.695196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.695196 (E_RNA) where: Base-Base interactions energy: -250.507 where: short stacking energy: -96.518 Base-Backbone interact. energy: -0.418 local terms energy: -98.770270 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -25.291 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: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -331.138490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.138490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.138490 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.234 local terms energy: -96.333583 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -324.272768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.272768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.272768 (E_RNA) where: Base-Base interactions energy: -217.143 where: short stacking energy: -90.946 Base-Backbone interact. energy: -0.088 local terms energy: -107.042454 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -27.949 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: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -283.478764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.478764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.478764 (E_RNA) where: Base-Base interactions energy: -208.036 where: short stacking energy: -80.044 Base-Backbone interact. energy: 1.388 local terms energy: -76.830833 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -19.955 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -197.524003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.524003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.524003 (E_RNA) where: Base-Base interactions energy: -118.701 where: short stacking energy: -53.234 Base-Backbone interact. energy: -0.543 local terms energy: -78.280155 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -3.952 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -154.821810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.821810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.821810 (E_RNA) where: Base-Base interactions energy: -77.834 where: short stacking energy: -47.954 Base-Backbone interact. energy: 0.221 local terms energy: -77.208769 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -120.670992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.670992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.670992 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -46.003 Base-Backbone interact. energy: -0.177 local terms energy: -74.268128 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -382.333386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.333386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.333386 (E_RNA) where: Base-Base interactions energy: -266.372 where: short stacking energy: -102.965 Base-Backbone interact. energy: -0.756 local terms energy: -115.205004 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -369.652361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.652361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.652361 (E_RNA) where: Base-Base interactions energy: -253.702 where: short stacking energy: -102.082 Base-Backbone interact. energy: -0.338 local terms energy: -115.612156 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -30.225 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -324.728644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.728644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.728644 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -95.207 Base-Backbone interact. energy: -0.029 local terms energy: -112.355512 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.890 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -353.347790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.347790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.347790 (E_RNA) where: Base-Base interactions energy: -246.352 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.698 local terms energy: -106.297985 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -335.162202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.162202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.162202 (E_RNA) where: Base-Base interactions energy: -238.651 where: short stacking energy: -86.479 Base-Backbone interact. energy: -0.034 local terms energy: -96.477654 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -315.351652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.351652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.351652 (E_RNA) where: Base-Base interactions energy: -220.696 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.592 local terms energy: -94.064441 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -22.295 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -307.166055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.166055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.166055 (E_RNA) where: Base-Base interactions energy: -205.573 where: short stacking energy: -86.652 Base-Backbone interact. energy: -0.108 local terms energy: -101.484975 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -168.210509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.210509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.210509 (E_RNA) where: Base-Base interactions energy: -86.108 where: short stacking energy: -47.194 Base-Backbone interact. energy: -2.354 local terms energy: -79.748560 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -5.498 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -184.946117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.946117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.946117 (E_RNA) where: Base-Base interactions energy: -106.917 where: short stacking energy: -41.977 Base-Backbone interact. energy: -0.307 local terms energy: -77.722632 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -8.099 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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -114.904127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.904127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.904127 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.114 local terms energy: -74.497030 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -372.924931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.924931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.924931 (E_RNA) where: Base-Base interactions energy: -259.707 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.558 local terms energy: -112.660463 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -29.237 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -367.413159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.413159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.413159 (E_RNA) where: Base-Base interactions energy: -257.382 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.846 local terms energy: -109.184748 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -352.725878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.725878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.725878 (E_RNA) where: Base-Base interactions energy: -247.872 where: short stacking energy: -96.110 Base-Backbone interact. energy: -0.806 local terms energy: -104.047789 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -316.474744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.474744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.474744 (E_RNA) where: Base-Base interactions energy: -214.486 where: short stacking energy: -86.330 Base-Backbone interact. energy: -0.101 local terms energy: -101.887182 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -337.463568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.463568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.463568 (E_RNA) where: Base-Base interactions energy: -231.846 where: short stacking energy: -95.400 Base-Backbone interact. energy: -1.496 local terms energy: -104.121542 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -24.266 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -318.107891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.107891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.107891 (E_RNA) where: Base-Base interactions energy: -226.295 where: short stacking energy: -90.674 Base-Backbone interact. energy: 2.323 local terms energy: -94.136276 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -21.968 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -292.261641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.261641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.261641 (E_RNA) where: Base-Base interactions energy: -201.014 where: short stacking energy: -75.036 Base-Backbone interact. energy: 0.628 local terms energy: -91.875564 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -20.542 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: 202 Temperature: 1.250000 Total energy: -155.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.477090 (E_RNA) where: Base-Base interactions energy: -81.829 where: short stacking energy: -57.073 Base-Backbone interact. energy: -0.136 local terms energy: -73.512242 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -8.957 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -211.846498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.846498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.846498 (E_RNA) where: Base-Base interactions energy: -128.815 where: short stacking energy: -60.165 Base-Backbone interact. energy: -1.345 local terms energy: -81.686924 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -106.488681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.488681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.488681 (E_RNA) where: Base-Base interactions energy: -44.297 where: short stacking energy: -40.686 Base-Backbone interact. energy: -0.714 local terms energy: -61.477370 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -373.133819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.133819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.133819 (E_RNA) where: Base-Base interactions energy: -259.560 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.774 local terms energy: -112.799368 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -27.883 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -361.155854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.155854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.155854 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -92.020 Base-Backbone interact. energy: -0.192 local terms energy: -111.078256 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -365.854845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.854845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.854845 (E_RNA) where: Base-Base interactions energy: -254.209 where: short stacking energy: -104.551 Base-Backbone interact. energy: -0.878 local terms energy: -110.767527 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -334.072417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.072417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.072417 (E_RNA) where: Base-Base interactions energy: -237.858 where: short stacking energy: -87.740 Base-Backbone interact. energy: -0.889 local terms energy: -95.325331 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -296.460872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.460872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.460872 (E_RNA) where: Base-Base interactions energy: -201.843 where: short stacking energy: -92.786 Base-Backbone interact. energy: -0.185 local terms energy: -94.431944 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -22.297 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -314.161954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.161954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.161954 (E_RNA) where: Base-Base interactions energy: -229.273 where: short stacking energy: -83.207 Base-Backbone interact. energy: -0.201 local terms energy: -84.688110 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -21.481 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -297.515549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515549 (E_RNA) where: Base-Base interactions energy: -196.569 where: short stacking energy: -80.492 Base-Backbone interact. energy: -0.693 local terms energy: -100.253688 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -201.129364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.129364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.129364 (E_RNA) where: Base-Base interactions energy: -125.400 where: short stacking energy: -69.779 Base-Backbone interact. energy: -0.091 local terms energy: -75.638288 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -12.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -163.543957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.543957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.543957 (E_RNA) where: Base-Base interactions energy: -98.044 where: short stacking energy: -57.529 Base-Backbone interact. energy: -0.367 local terms energy: -65.132547 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -108.858809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.858809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.858809 (E_RNA) where: Base-Base interactions energy: -48.656 where: short stacking energy: -47.159 Base-Backbone interact. energy: -0.124 local terms energy: -60.079515 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -366.479011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.479011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.479011 (E_RNA) where: Base-Base interactions energy: -252.704 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.956 local terms energy: -112.819311 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -368.086300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.086300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.086300 (E_RNA) where: Base-Base interactions energy: -261.030 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.898 local terms energy: -106.157458 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -26.832 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -357.300188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.300188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.300188 (E_RNA) where: Base-Base interactions energy: -248.477 where: short stacking energy: -94.894 Base-Backbone interact. energy: -0.546 local terms energy: -108.277862 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -25.483 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: 204 Temperature: 1.050000 Total energy: -335.323447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.323447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.323447 (E_RNA) where: Base-Base interactions energy: -232.901 where: short stacking energy: -80.698 Base-Backbone interact. energy: -0.113 local terms energy: -102.309103 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -18.727 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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -319.907641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.907641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.907641 (E_RNA) where: Base-Base interactions energy: -226.399 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.472 local terms energy: -93.036945 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -25.505 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: 204 Temperature: 1.150000 Total energy: -290.460687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.460687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.460687 (E_RNA) where: Base-Base interactions energy: -191.910 where: short stacking energy: -79.458 Base-Backbone interact. energy: 1.081 local terms energy: -99.631555 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -22.472 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -313.953533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.953533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.953533 (E_RNA) where: Base-Base interactions energy: -204.764 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.296 local terms energy: -108.894118 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -191.865569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.865569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.865569 (E_RNA) where: Base-Base interactions energy: -120.340 where: short stacking energy: -56.204 Base-Backbone interact. energy: -0.272 local terms energy: -71.253659 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -8.087 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: 204 Temperature: 1.300000 Total energy: -116.342924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.342924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.342924 (E_RNA) where: Base-Base interactions energy: -41.678 where: short stacking energy: -41.678 Base-Backbone interact. energy: -0.068 local terms energy: -74.596682 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -109.625942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.625942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.625942 (E_RNA) where: Base-Base interactions energy: -39.531 where: short stacking energy: -39.531 Base-Backbone interact. energy: -0.112 local terms energy: -69.982494 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -4.848 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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -372.384854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.384854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.384854 (E_RNA) where: Base-Base interactions energy: -263.053 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.875 local terms energy: -108.457229 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -361.249083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.249083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.249083 (E_RNA) where: Base-Base interactions energy: -256.508 where: short stacking energy: -96.550 Base-Backbone interact. energy: -0.255 local terms energy: -104.485740 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -17.233 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -358.639487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.639487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.639487 (E_RNA) where: Base-Base interactions energy: -253.900 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.298 local terms energy: -104.441623 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -26.033 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -326.878628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.878628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.878628 (E_RNA) where: Base-Base interactions energy: -233.431 where: short stacking energy: -85.684 Base-Backbone interact. energy: -0.148 local terms energy: -93.299494 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -320.402118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.402118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.402118 (E_RNA) where: Base-Base interactions energy: -223.253 where: short stacking energy: -89.942 Base-Backbone interact. energy: -0.055 local terms energy: -97.093360 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -27.316 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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -303.269837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.269837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.269837 (E_RNA) where: Base-Base interactions energy: -205.173 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.128 local terms energy: -97.968088 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -15.235 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: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -296.392097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.392097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.392097 (E_RNA) where: Base-Base interactions energy: -198.590 where: short stacking energy: -89.243 Base-Backbone interact. energy: -0.119 local terms energy: -97.683311 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -11.172 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -194.408049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.408049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.408049 (E_RNA) where: Base-Base interactions energy: -114.771 where: short stacking energy: -51.667 Base-Backbone interact. energy: -0.743 local terms energy: -78.893215 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -7.289 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -158.687067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.687067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.687067 (E_RNA) where: Base-Base interactions energy: -86.525 where: short stacking energy: -58.808 Base-Backbone interact. energy: -1.470 local terms energy: -70.691508 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -117.445504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.445504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.445504 (E_RNA) where: Base-Base interactions energy: -55.289 where: short stacking energy: -22.413 Base-Backbone interact. energy: -0.293 local terms energy: -61.863466 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: 5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -368.968602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.968602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.968602 (E_RNA) where: Base-Base interactions energy: -261.642 where: short stacking energy: -96.495 Base-Backbone interact. energy: -0.586 local terms energy: -106.740375 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -23.273 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -375.317827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.317827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.317827 (E_RNA) where: Base-Base interactions energy: -254.492 where: short stacking energy: -100.337 Base-Backbone interact. energy: -3.381 local terms energy: -117.444769 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -30.211 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -353.887179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.887179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.887179 (E_RNA) where: Base-Base interactions energy: -241.633 where: short stacking energy: -93.938 Base-Backbone interact. energy: -0.808 local terms energy: -111.446210 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -27.249 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -352.755103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.755103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.755103 (E_RNA) where: Base-Base interactions energy: -245.567 where: short stacking energy: -96.201 Base-Backbone interact. energy: -0.663 local terms energy: -106.524805 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -302.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.016171 (E_RNA) where: Base-Base interactions energy: -201.078 where: short stacking energy: -82.297 Base-Backbone interact. energy: -0.218 local terms energy: -100.719316 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -25.349 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -322.656689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.656689 (E_RNA) where: Base-Base interactions energy: -231.100 where: short stacking energy: -85.203 Base-Backbone interact. energy: -0.640 local terms energy: -90.916301 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -301.562980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.562980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.562980 (E_RNA) where: Base-Base interactions energy: -198.445 where: short stacking energy: -95.556 Base-Backbone interact. energy: -1.440 local terms energy: -101.678696 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -179.576117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.576117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.576117 (E_RNA) where: Base-Base interactions energy: -109.970 where: short stacking energy: -44.897 Base-Backbone interact. energy: -0.335 local terms energy: -69.270753 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -5.331 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -108.851200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.851200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.851200 (E_RNA) where: Base-Base interactions energy: -44.309 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.149 local terms energy: -64.393153 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -120.643708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.643708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.643708 (E_RNA) where: Base-Base interactions energy: -48.212 where: short stacking energy: -46.601 Base-Backbone interact. energy: -0.033 local terms energy: -72.399072 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -372.860392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.860392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.860392 (E_RNA) where: Base-Base interactions energy: -261.240 where: short stacking energy: -88.040 Base-Backbone interact. energy: -0.728 local terms energy: -110.893164 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -368.529374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.529374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.529374 (E_RNA) where: Base-Base interactions energy: -249.665 where: short stacking energy: -97.946 Base-Backbone interact. energy: -0.655 local terms energy: -118.209063 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -363.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.426295 (E_RNA) where: Base-Base interactions energy: -244.722 where: short stacking energy: -88.418 Base-Backbone interact. energy: -0.686 local terms energy: -118.018166 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -339.244065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.244065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.244065 (E_RNA) where: Base-Base interactions energy: -234.263 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.248 local terms energy: -104.733061 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -23.540 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -301.075001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.075001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.075001 (E_RNA) where: Base-Base interactions energy: -209.670 where: short stacking energy: -97.250 Base-Backbone interact. energy: 1.773 local terms energy: -93.177855 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -323.918538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.918538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.918538 (E_RNA) where: Base-Base interactions energy: -223.924 where: short stacking energy: -79.170 Base-Backbone interact. energy: -1.483 local terms energy: -98.512041 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -250.702801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.702801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.702801 (E_RNA) where: Base-Base interactions energy: -159.575 where: short stacking energy: -73.148 Base-Backbone interact. energy: 0.088 local terms energy: -91.215174 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -169.616143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.616143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.616143 (E_RNA) where: Base-Base interactions energy: -97.955 where: short stacking energy: -48.043 Base-Backbone interact. energy: -0.567 local terms energy: -71.094194 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -112.333600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.333600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.333600 (E_RNA) where: Base-Base interactions energy: -50.738 where: short stacking energy: -35.472 Base-Backbone interact. energy: -0.575 local terms energy: -61.020704 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: 7.277 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -111.592526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.592526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.592526 (E_RNA) where: Base-Base interactions energy: -40.704 where: short stacking energy: -38.114 Base-Backbone interact. energy: -0.267 local terms energy: -70.621313 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -364.873166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.873166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873166 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -99.045 Base-Backbone interact. energy: -0.892 local terms energy: -110.904839 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -363.338034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.338034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.338034 (E_RNA) where: Base-Base interactions energy: -254.854 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.386 local terms energy: -108.097336 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -27.503 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -362.361646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.361646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.361646 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -97.427 Base-Backbone interact. energy: -0.592 local terms energy: -111.459044 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -326.860620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.860620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.860620 (E_RNA) where: Base-Base interactions energy: -234.051 where: short stacking energy: -92.096 Base-Backbone interact. energy: 0.330 local terms energy: -93.139651 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -322.654402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.654402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.654402 (E_RNA) where: Base-Base interactions energy: -215.629 where: short stacking energy: -95.460 Base-Backbone interact. energy: -0.499 local terms energy: -106.526143 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -26.507 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: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -300.706027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.706027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.706027 (E_RNA) where: Base-Base interactions energy: -204.092 where: short stacking energy: -90.225 Base-Backbone interact. energy: -1.566 local terms energy: -95.048116 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -25.354 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -192.449913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.449913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.449913 (E_RNA) where: Base-Base interactions energy: -107.536 where: short stacking energy: -56.281 Base-Backbone interact. energy: -0.316 local terms energy: -84.597314 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -273.842527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.842527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.842527 (E_RNA) where: Base-Base interactions energy: -188.769 where: short stacking energy: -75.471 Base-Backbone interact. energy: 0.609 local terms energy: -85.682652 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -110.884706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.884706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.884706 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.035 local terms energy: -70.164558 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: 2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -104.944730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.944730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.944730 (E_RNA) where: Base-Base interactions energy: -40.859 where: short stacking energy: -34.807 Base-Backbone interact. energy: -0.210 local terms energy: -63.876323 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -7.832 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: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -365.674006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.674006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.674006 (E_RNA) where: Base-Base interactions energy: -259.933 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.349 local terms energy: -105.391437 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -22.771 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -369.150094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.150094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.150094 (E_RNA) where: Base-Base interactions energy: -263.354 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.247 local terms energy: -105.549610 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -360.171284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.171284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.171284 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.231 local terms energy: -106.973290 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -327.167034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.167034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.167034 (E_RNA) where: Base-Base interactions energy: -222.929 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.202 local terms energy: -104.036675 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -13.101 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -329.382157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.382157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.382157 (E_RNA) where: Base-Base interactions energy: -234.625 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.807 local terms energy: -93.950255 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -308.565202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.565202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.565202 (E_RNA) where: Base-Base interactions energy: -213.385 where: short stacking energy: -92.456 Base-Backbone interact. energy: -0.548 local terms energy: -94.631774 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -199.215185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.215185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.215185 (E_RNA) where: Base-Base interactions energy: -112.559 where: short stacking energy: -55.958 Base-Backbone interact. energy: -0.101 local terms energy: -86.555509 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -247.087411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.087411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.087411 (E_RNA) where: Base-Base interactions energy: -161.012 where: short stacking energy: -78.264 Base-Backbone interact. energy: 0.376 local terms energy: -86.451375 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -117.360938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.360938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.360938 (E_RNA) where: Base-Base interactions energy: -51.025 where: short stacking energy: -34.641 Base-Backbone interact. energy: -0.246 local terms energy: -66.089849 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: 2.363 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -111.343175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.343175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.343175 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -28.190 Base-Backbone interact. energy: -0.191 local terms energy: -72.637111 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -372.032111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.032111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.032111 (E_RNA) where: Base-Base interactions energy: -264.525 where: short stacking energy: -97.600 Base-Backbone interact. energy: 0.518 local terms energy: -108.024595 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -358.872725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.872725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.872725 (E_RNA) where: Base-Base interactions energy: -254.787 where: short stacking energy: -99.813 Base-Backbone interact. energy: -0.513 local terms energy: -103.572919 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -367.726360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.726360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.726360 (E_RNA) where: Base-Base interactions energy: -258.545 where: short stacking energy: -98.404 Base-Backbone interact. energy: -0.244 local terms energy: -108.937194 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -327.027992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.027992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.027992 (E_RNA) where: Base-Base interactions energy: -224.387 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.338 local terms energy: -102.302992 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.001 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -287.269005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.269005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.269005 (E_RNA) where: Base-Base interactions energy: -189.180 where: short stacking energy: -87.768 Base-Backbone interact. energy: -0.847 local terms energy: -97.242205 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -334.498500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.498500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.498500 (E_RNA) where: Base-Base interactions energy: -232.687 where: short stacking energy: -91.428 Base-Backbone interact. energy: -0.467 local terms energy: -101.343905 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -257.763223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.763223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763223 (E_RNA) where: Base-Base interactions energy: -164.831 where: short stacking energy: -80.660 Base-Backbone interact. energy: -0.629 local terms energy: -92.303568 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -20.942 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -198.691697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.691697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.691697 (E_RNA) where: Base-Base interactions energy: -121.404 where: short stacking energy: -65.013 Base-Backbone interact. energy: 1.149 local terms energy: -78.437062 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -12.446 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -130.242218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.242218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.242218 (E_RNA) where: Base-Base interactions energy: -54.061 where: short stacking energy: -49.548 Base-Backbone interact. energy: -0.047 local terms energy: -76.134062 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -112.147645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147645 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -35.318 Base-Backbone interact. energy: -1.273 local terms energy: -65.763095 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -3.751 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -365.545351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.545351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.545351 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.273 local terms energy: -110.202329 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -370.270067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.270067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.270067 (E_RNA) where: Base-Base interactions energy: -257.520 where: short stacking energy: -94.491 Base-Backbone interact. energy: -0.610 local terms energy: -112.139440 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -27.296 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -354.797576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.797576 (E_RNA) where: Base-Base interactions energy: -247.541 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.553 local terms energy: -106.703739 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -25.753 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -323.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.637944 (E_RNA) where: Base-Base interactions energy: -234.417 where: short stacking energy: -86.536 Base-Backbone interact. energy: 5.529 local terms energy: -94.749387 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -272.842283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.842283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.842283 (E_RNA) where: Base-Base interactions energy: -176.999 where: short stacking energy: -84.746 Base-Backbone interact. energy: -0.829 local terms energy: -95.013896 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -313.572136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.572136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.572136 (E_RNA) where: Base-Base interactions energy: -216.012 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.082 local terms energy: -97.478055 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -261.564547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.564547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.564547 (E_RNA) where: Base-Base interactions energy: -166.938 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.012 local terms energy: -94.614285 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -196.762128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.762128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.762128 (E_RNA) where: Base-Base interactions energy: -130.102 where: short stacking energy: -71.551 Base-Backbone interact. energy: 0.161 local terms energy: -66.821149 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -112.872332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.872332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.872332 (E_RNA) where: Base-Base interactions energy: -55.365 where: short stacking energy: -46.823 Base-Backbone interact. energy: 0.903 local terms energy: -58.410711 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -7.298 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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -103.249741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.249741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.249741 (E_RNA) where: Base-Base interactions energy: -40.397 where: short stacking energy: -24.642 Base-Backbone interact. energy: -0.420 local terms energy: -62.433195 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: 2.658 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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -375.918964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.918964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.918964 (E_RNA) where: Base-Base interactions energy: -264.437 where: short stacking energy: -101.219 Base-Backbone interact. energy: -0.034 local terms energy: -111.448111 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -370.495419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.495419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.495419 (E_RNA) where: Base-Base interactions energy: -256.089 where: short stacking energy: -105.070 Base-Backbone interact. energy: -0.181 local terms energy: -114.224829 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -28.742 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: 212 Temperature: 1.000000 Total energy: -359.430834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.430834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.430834 (E_RNA) where: Base-Base interactions energy: -254.348 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.944 local terms energy: -104.139004 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -328.402156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.402156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.402156 (E_RNA) where: Base-Base interactions energy: -239.372 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.520 local terms energy: -88.510811 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -320.149695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.149695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.149695 (E_RNA) where: Base-Base interactions energy: -221.100 where: short stacking energy: -90.794 Base-Backbone interact. energy: -0.561 local terms energy: -98.489207 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -271.748700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.748700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.748700 (E_RNA) where: Base-Base interactions energy: -166.550 where: short stacking energy: -86.087 Base-Backbone interact. energy: -0.576 local terms energy: -104.623084 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -244.458248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.458248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.458248 (E_RNA) where: Base-Base interactions energy: -159.031 where: short stacking energy: -76.099 Base-Backbone interact. energy: -1.316 local terms energy: -84.111846 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -210.528185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.528185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.528185 (E_RNA) where: Base-Base interactions energy: -123.147 where: short stacking energy: -63.497 Base-Backbone interact. energy: -0.660 local terms energy: -86.720779 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -114.852396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.852396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.852396 (E_RNA) where: Base-Base interactions energy: -58.940 where: short stacking energy: -36.306 Base-Backbone interact. energy: -0.599 local terms energy: -55.313226 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -110.902100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.902100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.902100 (E_RNA) where: Base-Base interactions energy: -54.482 where: short stacking energy: -45.001 Base-Backbone interact. energy: -0.095 local terms energy: -56.324953 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -375.168812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.168812 (E_RNA) where: Base-Base interactions energy: -253.663 where: short stacking energy: -97.424 Base-Backbone interact. energy: -2.526 local terms energy: -118.979568 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -31.377 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -365.998064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.998064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.998064 (E_RNA) where: Base-Base interactions energy: -255.021 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.388 local terms energy: -110.588749 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -368.072956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.072956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.072956 (E_RNA) where: Base-Base interactions energy: -261.278 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.404 local terms energy: -106.391241 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -327.376923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.376923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.376923 (E_RNA) where: Base-Base interactions energy: -241.713 where: short stacking energy: -95.061 Base-Backbone interact. energy: -2.181 local terms energy: -83.482991 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -315.135578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.135578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.135578 (E_RNA) where: Base-Base interactions energy: -211.938 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.608 local terms energy: -102.589275 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -23.484 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -264.965522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.965522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.965522 (E_RNA) where: Base-Base interactions energy: -169.003 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.183 local terms energy: -95.779354 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -259.247332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.247332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.247332 (E_RNA) where: Base-Base interactions energy: -168.517 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.332 local terms energy: -90.398992 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -21.921 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -186.187055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.187055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.187055 (E_RNA) where: Base-Base interactions energy: -109.279 where: short stacking energy: -53.569 Base-Backbone interact. energy: -0.387 local terms energy: -76.520360 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -15.054 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -110.054481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.054481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.054481 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -38.256 Base-Backbone interact. energy: 0.739 local terms energy: -72.537315 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -122.397587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.397587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.397587 (E_RNA) where: Base-Base interactions energy: -50.269 where: short stacking energy: -43.937 Base-Backbone interact. energy: 0.260 local terms energy: -72.389244 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -3.925 tors. eta vs tors. theta energy: -5.277 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -373.592241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.592241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.592241 (E_RNA) where: Base-Base interactions energy: -262.361 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.418 local terms energy: -110.813260 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -363.160216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.160216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.160216 (E_RNA) where: Base-Base interactions energy: -257.122 where: short stacking energy: -100.077 Base-Backbone interact. energy: -1.279 local terms energy: -104.758347 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -15.076 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: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -356.868294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.868294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.868294 (E_RNA) where: Base-Base interactions energy: -246.135 where: short stacking energy: -93.741 Base-Backbone interact. energy: 0.266 local terms energy: -110.999363 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -320.430147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.430147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.430147 (E_RNA) where: Base-Base interactions energy: -227.986 where: short stacking energy: -89.825 Base-Backbone interact. energy: 0.387 local terms energy: -92.830893 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -21.881 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -321.285352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.285352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.285352 (E_RNA) where: Base-Base interactions energy: -223.812 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.299 local terms energy: -97.174466 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -19.195 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -250.986378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.986378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.986378 (E_RNA) where: Base-Base interactions energy: -162.511 where: short stacking energy: -73.861 Base-Backbone interact. energy: -0.928 local terms energy: -87.547561 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -263.308411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.308411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.308411 (E_RNA) where: Base-Base interactions energy: -179.338 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.765 local terms energy: -83.204630 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -185.905271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.905271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.905271 (E_RNA) where: Base-Base interactions energy: -114.964 where: short stacking energy: -57.606 Base-Backbone interact. energy: -1.205 local terms energy: -69.736340 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -101.715795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.715795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715795 (E_RNA) where: Base-Base interactions energy: -39.220 where: short stacking energy: -39.220 Base-Backbone interact. energy: 2.263 local terms energy: -64.758168 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -111.744410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.744410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.744410 (E_RNA) where: Base-Base interactions energy: -43.828 where: short stacking energy: -43.828 Base-Backbone interact. energy: -0.232 local terms energy: -67.684405 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -368.629956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.629956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.629956 (E_RNA) where: Base-Base interactions energy: -264.811 where: short stacking energy: -94.040 Base-Backbone interact. energy: -0.304 local terms energy: -103.515546 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -24.446 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -364.320804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.320804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320804 (E_RNA) where: Base-Base interactions energy: -260.753 where: short stacking energy: -104.058 Base-Backbone interact. energy: -1.408 local terms energy: -102.159605 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -25.135 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: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -360.612958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.612958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.612958 (E_RNA) where: Base-Base interactions energy: -252.777 where: short stacking energy: -93.975 Base-Backbone interact. energy: -1.800 local terms energy: -106.036213 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -27.622 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -348.709707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.709707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.709707 (E_RNA) where: Base-Base interactions energy: -247.702 where: short stacking energy: -96.190 Base-Backbone interact. energy: -0.979 local terms energy: -100.029323 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.870 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -324.057715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.057715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.057715 (E_RNA) where: Base-Base interactions energy: -223.363 where: short stacking energy: -85.134 Base-Backbone interact. energy: -0.761 local terms energy: -99.934582 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -20.505 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: 215 Temperature: 1.150000 Total energy: -260.999769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.999769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.999769 (E_RNA) where: Base-Base interactions energy: -182.744 where: short stacking energy: -85.807 Base-Backbone interact. energy: -0.196 local terms energy: -78.059737 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -8.766 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -21.395 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -249.129254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.129254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.129254 (E_RNA) where: Base-Base interactions energy: -155.958 where: short stacking energy: -69.509 Base-Backbone interact. energy: -0.822 local terms energy: -92.349115 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -13.992 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -228.418859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.418859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.418859 (E_RNA) where: Base-Base interactions energy: -152.564 where: short stacking energy: -61.973 Base-Backbone interact. energy: -0.083 local terms energy: -75.772311 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -113.550350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.550350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.550350 (E_RNA) where: Base-Base interactions energy: -41.464 where: short stacking energy: -36.966 Base-Backbone interact. energy: 0.596 local terms energy: -72.682938 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -10.131 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -107.721795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.721795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.721795 (E_RNA) where: Base-Base interactions energy: -42.002 where: short stacking energy: -28.514 Base-Backbone interact. energy: -0.663 local terms energy: -65.057258 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -371.210054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.210054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.210054 (E_RNA) where: Base-Base interactions energy: -257.280 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.801 local terms energy: -113.129001 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -363.965114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.965114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.965114 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -100.471 Base-Backbone interact. energy: 0.049 local terms energy: -105.519499 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -26.849 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -362.040147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.040147 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.640 local terms energy: -106.234254 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -341.096910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.096910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.096910 (E_RNA) where: Base-Base interactions energy: -238.341 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.422 local terms energy: -102.334122 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -337.725091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.725091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.725091 (E_RNA) where: Base-Base interactions energy: -241.457 where: short stacking energy: -93.260 Base-Backbone interact. energy: -0.999 local terms energy: -95.269300 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -256.356815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.356815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.356815 (E_RNA) where: Base-Base interactions energy: -163.998 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.178 local terms energy: -92.181035 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -20.688 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -225.048866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.048866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.048866 (E_RNA) where: Base-Base interactions energy: -146.117 where: short stacking energy: -59.168 Base-Backbone interact. energy: -0.206 local terms energy: -78.725700 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -238.449235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.449235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.449235 (E_RNA) where: Base-Base interactions energy: -156.684 where: short stacking energy: -70.935 Base-Backbone interact. energy: 0.073 local terms energy: -81.838183 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -122.962922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.962922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.962922 (E_RNA) where: Base-Base interactions energy: -43.441 where: short stacking energy: -31.531 Base-Backbone interact. energy: -0.186 local terms energy: -79.335988 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -103.279772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.279772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.279772 (E_RNA) where: Base-Base interactions energy: -34.288 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.165 local terms energy: -68.827109 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -369.544513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.544513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.544513 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -99.017 Base-Backbone interact. energy: -1.314 local terms energy: -111.455510 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -363.813686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.813686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.813686 (E_RNA) where: Base-Base interactions energy: -260.963 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.579 local terms energy: -102.271146 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -361.367016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.367016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.367016 (E_RNA) where: Base-Base interactions energy: -254.372 where: short stacking energy: -96.513 Base-Backbone interact. energy: -0.544 local terms energy: -106.450694 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -339.084716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.084716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.084716 (E_RNA) where: Base-Base interactions energy: -241.992 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.477 local terms energy: -96.615544 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -329.401858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.401858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.401858 (E_RNA) where: Base-Base interactions energy: -228.682 where: short stacking energy: -87.141 Base-Backbone interact. energy: 0.018 local terms energy: -100.737296 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -249.742501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.742501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.742501 (E_RNA) where: Base-Base interactions energy: -157.469 where: short stacking energy: -71.087 Base-Backbone interact. energy: -0.248 local terms energy: -92.026331 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -206.641827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.641827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.641827 (E_RNA) where: Base-Base interactions energy: -125.759 where: short stacking energy: -75.814 Base-Backbone interact. energy: -0.267 local terms energy: -80.616325 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -14.324 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -148.087688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.087688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.087688 (E_RNA) where: Base-Base interactions energy: -76.636 where: short stacking energy: -47.649 Base-Backbone interact. energy: -0.253 local terms energy: -71.199241 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -172.611688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.611688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.611688 (E_RNA) where: Base-Base interactions energy: -115.056 where: short stacking energy: -46.565 Base-Backbone interact. energy: 0.418 local terms energy: -57.973350 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -2.676 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: 217 Temperature: 1.350000 Total energy: -117.941966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.941966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.941966 (E_RNA) where: Base-Base interactions energy: -53.264 where: short stacking energy: -24.793 Base-Backbone interact. energy: 1.950 local terms energy: -66.628520 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: 4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -372.022460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.022460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.022460 (E_RNA) where: Base-Base interactions energy: -252.138 where: short stacking energy: -97.958 Base-Backbone interact. energy: -0.572 local terms energy: -119.312638 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -371.406413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.406413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.406413 (E_RNA) where: Base-Base interactions energy: -255.609 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.360 local terms energy: -115.437242 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -17.675 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -355.054633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.054633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.054633 (E_RNA) where: Base-Base interactions energy: -252.669 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.115 local terms energy: -102.270357 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -24.373 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -335.438831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.438831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.438831 (E_RNA) where: Base-Base interactions energy: -235.456 where: short stacking energy: -92.514 Base-Backbone interact. energy: 0.265 local terms energy: -100.248007 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -24.791 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: 218 Temperature: 1.100000 Total energy: -314.290559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.290559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.290559 (E_RNA) where: Base-Base interactions energy: -220.392 where: short stacking energy: -79.152 Base-Backbone interact. energy: -0.278 local terms energy: -93.620164 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -266.915493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.915493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.915493 (E_RNA) where: Base-Base interactions energy: -172.924 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.728 local terms energy: -93.263487 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -192.154396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.154396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.154396 (E_RNA) where: Base-Base interactions energy: -115.209 where: short stacking energy: -52.493 Base-Backbone interact. energy: -0.238 local terms energy: -76.708031 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -146.231250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.231250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.231250 (E_RNA) where: Base-Base interactions energy: -77.216 where: short stacking energy: -35.417 Base-Backbone interact. energy: -1.117 local terms energy: -67.897863 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -118.123502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.123502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.123502 (E_RNA) where: Base-Base interactions energy: -52.654 where: short stacking energy: -41.051 Base-Backbone interact. energy: -1.088 local terms energy: -64.382270 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -104.578966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.578966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.578966 (E_RNA) where: Base-Base interactions energy: -34.235 where: short stacking energy: -33.881 Base-Backbone interact. energy: 0.303 local terms energy: -70.646684 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -375.991452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.991452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.991452 (E_RNA) where: Base-Base interactions energy: -264.659 where: short stacking energy: -103.268 Base-Backbone interact. energy: -0.255 local terms energy: -111.077413 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -30.924 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -366.020304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.020304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.020304 (E_RNA) where: Base-Base interactions energy: -257.732 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.654 local terms energy: -107.635262 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -361.235212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.235212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.235212 (E_RNA) where: Base-Base interactions energy: -253.888 where: short stacking energy: -97.802 Base-Backbone interact. energy: -0.465 local terms energy: -106.882280 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -25.472 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -341.093090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.093090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.093090 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -82.600 Base-Backbone interact. energy: -0.354 local terms energy: -108.161713 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -21.779 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -311.620657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.620657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.620657 (E_RNA) where: Base-Base interactions energy: -218.722 where: short stacking energy: -69.327 Base-Backbone interact. energy: -0.702 local terms energy: -92.196254 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -257.039696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.039696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.039696 (E_RNA) where: Base-Base interactions energy: -160.725 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.991 local terms energy: -95.323924 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -201.387387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.387387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.387387 (E_RNA) where: Base-Base interactions energy: -118.400 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.096 local terms energy: -82.891376 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -114.213146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.213146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.213146 (E_RNA) where: Base-Base interactions energy: -37.761 where: short stacking energy: -37.761 Base-Backbone interact. energy: -0.448 local terms energy: -76.004788 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -9.544 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -126.500185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.500185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.500185 (E_RNA) where: Base-Base interactions energy: -62.347 where: short stacking energy: -39.137 Base-Backbone interact. energy: -0.451 local terms energy: -63.701946 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -110.816785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.816785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.816785 (E_RNA) where: Base-Base interactions energy: -33.539 where: short stacking energy: -29.940 Base-Backbone interact. energy: -0.010 local terms energy: -77.268102 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -7.177 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -374.919232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.919232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.919232 (E_RNA) where: Base-Base interactions energy: -266.132 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.145 local terms energy: -108.642519 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -13.666 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -373.893244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.893244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.893244 (E_RNA) where: Base-Base interactions energy: -256.256 where: short stacking energy: -101.075 Base-Backbone interact. energy: -2.995 local terms energy: -114.642463 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -354.708321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.708321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.708321 (E_RNA) where: Base-Base interactions energy: -256.015 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.279 local terms energy: -98.414382 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -330.143536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.143536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.143536 (E_RNA) where: Base-Base interactions energy: -231.582 where: short stacking energy: -92.693 Base-Backbone interact. energy: 0.277 local terms energy: -98.838072 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -26.763 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -318.895250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.895250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.895250 (E_RNA) where: Base-Base interactions energy: -228.818 where: short stacking energy: -86.380 Base-Backbone interact. energy: -0.048 local terms energy: -90.029265 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -21.040 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -257.337559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.337559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.337559 (E_RNA) where: Base-Base interactions energy: -160.679 where: short stacking energy: -82.231 Base-Backbone interact. energy: -0.572 local terms energy: -96.086975 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -14.404 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -205.352347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.352347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.352347 (E_RNA) where: Base-Base interactions energy: -122.860 where: short stacking energy: -66.217 Base-Backbone interact. energy: 0.300 local terms energy: -82.792530 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -123.319453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.319453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.319453 (E_RNA) where: Base-Base interactions energy: -43.964 where: short stacking energy: -43.200 Base-Backbone interact. energy: 0.512 local terms energy: -79.867313 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -122.126294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.126294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.126294 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -34.552 Base-Backbone interact. energy: -0.400 local terms energy: -83.470867 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -6.868 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -112.182033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.182033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.182033 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -29.457 Base-Backbone interact. energy: 0.527 local terms energy: -64.576790 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -376.417485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.417485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.417485 (E_RNA) where: Base-Base interactions energy: -262.152 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.362 local terms energy: -113.903296 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -363.367900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.367900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.367900 (E_RNA) where: Base-Base interactions energy: -254.796 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.258 local terms energy: -108.313552 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -360.035904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.035904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.035904 (E_RNA) where: Base-Base interactions energy: -256.386 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.222 local terms energy: -103.428689 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -28.658 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -334.488013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.488013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.488013 (E_RNA) where: Base-Base interactions energy: -230.113 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.458 local terms energy: -103.917052 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -330.910604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.910604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.910604 (E_RNA) where: Base-Base interactions energy: -230.894 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.524 local terms energy: -99.492162 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -259.058451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.058451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.058451 (E_RNA) where: Base-Base interactions energy: -157.071 where: short stacking energy: -84.766 Base-Backbone interact. energy: -0.737 local terms energy: -101.251216 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -197.718810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.718810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.718810 (E_RNA) where: Base-Base interactions energy: -123.512 where: short stacking energy: -59.338 Base-Backbone interact. energy: -0.306 local terms energy: -73.901377 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -119.113007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.113007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.113007 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -39.261 Base-Backbone interact. energy: -0.188 local terms energy: -71.026501 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -111.802008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.802008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.802008 (E_RNA) where: Base-Base interactions energy: -43.550 where: short stacking energy: -21.294 Base-Backbone interact. energy: -0.747 local terms energy: -67.505231 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: 7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -112.838186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.838186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.838186 (E_RNA) where: Base-Base interactions energy: -44.266 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.811 local terms energy: -67.761130 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -377.354395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.354395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.354395 (E_RNA) where: Base-Base interactions energy: -268.334 where: short stacking energy: -98.860 Base-Backbone interact. energy: 0.073 local terms energy: -109.093783 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -25.981 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: 222 Temperature: 0.950000 Total energy: -373.567269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.567269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.567269 (E_RNA) where: Base-Base interactions energy: -263.755 where: short stacking energy: -105.890 Base-Backbone interact. energy: -0.447 local terms energy: -109.365347 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -342.744566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.744566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744566 (E_RNA) where: Base-Base interactions energy: -230.009 where: short stacking energy: -85.006 Base-Backbone interact. energy: -0.676 local terms energy: -112.059569 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -351.269947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.269947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.269947 (E_RNA) where: Base-Base interactions energy: -251.446 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.098 local terms energy: -99.726513 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -26.632 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: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -329.465727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.465727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.465727 (E_RNA) where: Base-Base interactions energy: -232.955 where: short stacking energy: -86.412 Base-Backbone interact. energy: -0.429 local terms energy: -96.081254 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -262.996577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.996577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.996577 (E_RNA) where: Base-Base interactions energy: -167.490 where: short stacking energy: -86.381 Base-Backbone interact. energy: -0.636 local terms energy: -94.870037 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -214.932264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.932264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.932264 (E_RNA) where: Base-Base interactions energy: -124.886 where: short stacking energy: -64.547 Base-Backbone interact. energy: -0.195 local terms energy: -89.850794 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -18.128 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -130.521503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.521503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.521503 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -52.473 Base-Backbone interact. energy: -0.529 local terms energy: -76.094972 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -143.694054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.694054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.694054 (E_RNA) where: Base-Base interactions energy: -80.578 where: short stacking energy: -48.048 Base-Backbone interact. energy: 0.433 local terms energy: -63.548526 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -129.176885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.176885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.176885 (E_RNA) where: Base-Base interactions energy: -72.414 where: short stacking energy: -38.749 Base-Backbone interact. energy: 0.522 local terms energy: -57.284903 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -9.614 flat angles P-C4'-P energy: -11.970 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -374.568244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.568244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.568244 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -102.778 Base-Backbone interact. energy: -1.808 local terms energy: -116.173023 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -371.511203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.511203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.511203 (E_RNA) where: Base-Base interactions energy: -261.632 where: short stacking energy: -106.463 Base-Backbone interact. energy: -1.288 local terms energy: -108.590365 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -337.683392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.683392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.683392 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -80.198 Base-Backbone interact. energy: -0.601 local terms energy: -99.888180 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -311.231283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.231283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.231283 (E_RNA) where: Base-Base interactions energy: -214.735 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.148 local terms energy: -96.348769 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -346.314738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.314738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.314738 (E_RNA) where: Base-Base interactions energy: -248.927 where: short stacking energy: -94.019 Base-Backbone interact. energy: -0.577 local terms energy: -96.810546 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -269.757218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.757218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.757218 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -86.111 Base-Backbone interact. energy: 0.175 local terms energy: -106.009367 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -185.192724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.192724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.192724 (E_RNA) where: Base-Base interactions energy: -112.805 where: short stacking energy: -49.624 Base-Backbone interact. energy: -0.283 local terms energy: -72.105428 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -181.527213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.527213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.527213 (E_RNA) where: Base-Base interactions energy: -110.651 where: short stacking energy: -49.810 Base-Backbone interact. energy: -0.190 local terms energy: -70.685952 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -111.302964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.302964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.302964 (E_RNA) where: Base-Base interactions energy: -53.707 where: short stacking energy: -32.819 Base-Backbone interact. energy: -0.180 local terms energy: -57.416236 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -98.699472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.699472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.699472 (E_RNA) where: Base-Base interactions energy: -34.294 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.240 local terms energy: -64.165509 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -10.601 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -367.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.457547 (E_RNA) where: Base-Base interactions energy: -262.470 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.172 local terms energy: -104.815251 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -366.437693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.437693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.437693 (E_RNA) where: Base-Base interactions energy: -257.415 where: short stacking energy: -102.464 Base-Backbone interact. energy: -0.786 local terms energy: -108.236850 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -15.052 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -342.125956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.125956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.125956 (E_RNA) where: Base-Base interactions energy: -244.336 where: short stacking energy: -99.350 Base-Backbone interact. energy: -0.145 local terms energy: -97.645725 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -334.434451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.434451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.434451 (E_RNA) where: Base-Base interactions energy: -238.476 where: short stacking energy: -95.510 Base-Backbone interact. energy: -0.172 local terms energy: -95.786716 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -354.524187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.524187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.524187 (E_RNA) where: Base-Base interactions energy: -251.858 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.768 local terms energy: -101.898498 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -27.431 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -249.561736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.561736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.561736 (E_RNA) where: Base-Base interactions energy: -154.653 where: short stacking energy: -79.023 Base-Backbone interact. energy: -0.614 local terms energy: -94.294657 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -186.699332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.699332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.699332 (E_RNA) where: Base-Base interactions energy: -104.915 where: short stacking energy: -68.650 Base-Backbone interact. energy: -0.104 local terms energy: -81.679920 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -188.426123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.426123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.426123 (E_RNA) where: Base-Base interactions energy: -114.098 where: short stacking energy: -52.037 Base-Backbone interact. energy: -0.202 local terms energy: -74.126113 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -8.350 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: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -113.897738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.897738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.897738 (E_RNA) where: Base-Base interactions energy: -37.243 where: short stacking energy: -34.545 Base-Backbone interact. energy: -0.973 local terms energy: -75.681788 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -127.411900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.411900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.411900 (E_RNA) where: Base-Base interactions energy: -53.411 where: short stacking energy: -50.922 Base-Backbone interact. energy: 0.972 local terms energy: -74.973264 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -368.173728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.173728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.173728 (E_RNA) where: Base-Base interactions energy: -264.316 where: short stacking energy: -94.815 Base-Backbone interact. energy: -0.379 local terms energy: -103.478785 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -344.645256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.645256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.645256 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.216 local terms energy: -102.151939 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -355.592288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.592288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.592288 (E_RNA) where: Base-Base interactions energy: -253.026 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.658 local terms energy: -101.908631 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -346.522374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.522374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.522374 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -94.607 Base-Backbone interact. energy: -1.017 local terms energy: -91.477058 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -22.268 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: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -336.192262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.192262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.192262 (E_RNA) where: Base-Base interactions energy: -236.911 where: short stacking energy: -89.247 Base-Backbone interact. energy: -0.138 local terms energy: -99.142716 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -23.135 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -253.397176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.397176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.397176 (E_RNA) where: Base-Base interactions energy: -173.017 where: short stacking energy: -76.119 Base-Backbone interact. energy: -0.426 local terms energy: -79.954460 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -11.316 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: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -213.342433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.342433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.342433 (E_RNA) where: Base-Base interactions energy: -132.578 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.578 local terms energy: -80.186026 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -192.842537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.842537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.842537 (E_RNA) where: Base-Base interactions energy: -115.750 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.256 local terms energy: -76.835796 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -12.393 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -116.027771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.027771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.027771 (E_RNA) where: Base-Base interactions energy: -49.750 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.179 local terms energy: -66.099149 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -104.383382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.383382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383382 (E_RNA) where: Base-Base interactions energy: -38.791 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.160 local terms energy: -65.431955 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -357.778959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.778959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.778959 (E_RNA) where: Base-Base interactions energy: -258.212 where: short stacking energy: -100.059 Base-Backbone interact. energy: -0.389 local terms energy: -99.177669 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -366.805148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.805148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.805148 (E_RNA) where: Base-Base interactions energy: -272.452 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.642 local terms energy: -93.710802 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -350.166731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.166731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.166731 (E_RNA) where: Base-Base interactions energy: -249.593 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.116 local terms energy: -100.457561 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -334.392193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.392193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.392193 (E_RNA) where: Base-Base interactions energy: -228.697 where: short stacking energy: -88.007 Base-Backbone interact. energy: -0.645 local terms energy: -105.050720 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -314.803058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.803058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.803058 (E_RNA) where: Base-Base interactions energy: -214.903 where: short stacking energy: -82.668 Base-Backbone interact. energy: -0.346 local terms energy: -99.553920 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -269.837753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.837753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.837753 (E_RNA) where: Base-Base interactions energy: -167.436 where: short stacking energy: -88.723 Base-Backbone interact. energy: -0.100 local terms energy: -102.301879 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -209.454178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.454178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.454178 (E_RNA) where: Base-Base interactions energy: -135.170 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.391 local terms energy: -73.892678 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -115.637685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.637685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.637685 (E_RNA) where: Base-Base interactions energy: -55.907 where: short stacking energy: -53.272 Base-Backbone interact. energy: 0.708 local terms energy: -60.438326 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -0.948 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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -109.914532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.914532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.914532 (E_RNA) where: Base-Base interactions energy: -31.130 where: short stacking energy: -31.130 Base-Backbone interact. energy: -0.052 local terms energy: -78.733116 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -10.398 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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -111.925120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.925120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.925120 (E_RNA) where: Base-Base interactions energy: -51.118 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.028 local terms energy: -60.779245 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -353.257981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.257981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.257981 (E_RNA) where: Base-Base interactions energy: -249.337 where: short stacking energy: -95.990 Base-Backbone interact. energy: -1.488 local terms energy: -102.433102 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -359.406635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.406635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.406635 (E_RNA) where: Base-Base interactions energy: -251.828 where: short stacking energy: -105.038 Base-Backbone interact. energy: -1.909 local terms energy: -105.669974 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -12.665 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -361.960690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.960690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.960690 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -89.821 Base-Backbone interact. energy: -0.073 local terms energy: -110.107539 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -29.606 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -339.482847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.482847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.482847 (E_RNA) where: Base-Base interactions energy: -233.270 where: short stacking energy: -91.154 Base-Backbone interact. energy: 0.156 local terms energy: -106.369615 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -12.963 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: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -307.288029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.288029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.288029 (E_RNA) where: Base-Base interactions energy: -209.660 where: short stacking energy: -78.628 Base-Backbone interact. energy: -0.641 local terms energy: -96.987414 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -279.942101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.942101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.942101 (E_RNA) where: Base-Base interactions energy: -179.307 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.750 local terms energy: -99.885302 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -29.710 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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -194.509452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.509452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.509452 (E_RNA) where: Base-Base interactions energy: -113.165 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.083 local terms energy: -81.261327 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -15.041 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -125.612229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.612229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.612229 (E_RNA) where: Base-Base interactions energy: -66.089 where: short stacking energy: -30.825 Base-Backbone interact. energy: -0.524 local terms energy: -58.998884 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: 3.444 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -129.214692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.214692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.214692 (E_RNA) where: Base-Base interactions energy: -63.020 where: short stacking energy: -42.332 Base-Backbone interact. energy: 1.106 local terms energy: -67.300711 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -106.059305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059305 (E_RNA) where: Base-Base interactions energy: -38.955 where: short stacking energy: -38.932 Base-Backbone interact. energy: -0.120 local terms energy: -66.984782 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -369.661409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.661409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.661409 (E_RNA) where: Base-Base interactions energy: -249.637 where: short stacking energy: -102.838 Base-Backbone interact. energy: -0.115 local terms energy: -119.909423 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -18.624 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -348.849425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.849425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.849425 (E_RNA) where: Base-Base interactions energy: -242.222 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.132 local terms energy: -106.494687 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -362.509694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.509694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.509694 (E_RNA) where: Base-Base interactions energy: -259.908 where: short stacking energy: -98.952 Base-Backbone interact. energy: -0.265 local terms energy: -102.336679 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -27.566 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -349.829150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.829150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.829150 (E_RNA) where: Base-Base interactions energy: -248.256 where: short stacking energy: -86.518 Base-Backbone interact. energy: 0.310 local terms energy: -101.883214 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -307.576156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.576156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.576156 (E_RNA) where: Base-Base interactions energy: -219.192 where: short stacking energy: -84.429 Base-Backbone interact. energy: -0.263 local terms energy: -88.121546 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -267.071372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.071372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.071372 (E_RNA) where: Base-Base interactions energy: -168.322 where: short stacking energy: -86.082 Base-Backbone interact. energy: -0.006 local terms energy: -98.743644 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -187.856542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.856542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.856542 (E_RNA) where: Base-Base interactions energy: -100.650 where: short stacking energy: -50.866 Base-Backbone interact. energy: -0.053 local terms energy: -87.154231 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -11.942 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: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -132.465515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.465515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.465515 (E_RNA) where: Base-Base interactions energy: -59.054 where: short stacking energy: -37.309 Base-Backbone interact. energy: -0.314 local terms energy: -73.097413 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -115.046007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.046007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.046007 (E_RNA) where: Base-Base interactions energy: -35.390 where: short stacking energy: -33.355 Base-Backbone interact. energy: -0.358 local terms energy: -79.297954 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -102.026628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.026628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.026628 (E_RNA) where: Base-Base interactions energy: -40.404 where: short stacking energy: -35.881 Base-Backbone interact. energy: -0.239 local terms energy: -61.383706 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -0.705 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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -363.089843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.089843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.089843 (E_RNA) where: Base-Base interactions energy: -255.588 where: short stacking energy: -106.716 Base-Backbone interact. energy: 0.320 local terms energy: -107.821229 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -360.993235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.993235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.993235 (E_RNA) where: Base-Base interactions energy: -251.182 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.419 local terms energy: -109.392958 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -344.297300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.297300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.297300 (E_RNA) where: Base-Base interactions energy: -239.443 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.160 local terms energy: -104.694418 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -348.854263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.854263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.854263 (E_RNA) where: Base-Base interactions energy: -241.380 where: short stacking energy: -93.132 Base-Backbone interact. energy: -0.618 local terms energy: -106.856603 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -331.070134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.070134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.070134 (E_RNA) where: Base-Base interactions energy: -229.696 where: short stacking energy: -98.850 Base-Backbone interact. energy: -0.245 local terms energy: -101.128463 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -25.805 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -268.184377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.184377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.184377 (E_RNA) where: Base-Base interactions energy: -165.302 where: short stacking energy: -81.229 Base-Backbone interact. energy: -0.079 local terms energy: -102.803554 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -199.680192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.680192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.680192 (E_RNA) where: Base-Base interactions energy: -115.047 where: short stacking energy: -64.728 Base-Backbone interact. energy: -0.059 local terms energy: -84.574748 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -17.703 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: 229 Temperature: 1.250000 Total energy: -125.157062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.157062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.157062 (E_RNA) where: Base-Base interactions energy: -62.041 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.217 local terms energy: -62.899379 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -130.816875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.816875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.816875 (E_RNA) where: Base-Base interactions energy: -59.109 where: short stacking energy: -42.167 Base-Backbone interact. energy: -0.415 local terms energy: -71.292626 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -116.606091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.606091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.606091 (E_RNA) where: Base-Base interactions energy: -46.295 where: short stacking energy: -44.719 Base-Backbone interact. energy: -0.357 local terms energy: -69.953943 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -369.061469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.061469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.061469 (E_RNA) where: Base-Base interactions energy: -257.975 where: short stacking energy: -111.075 Base-Backbone interact. energy: -0.260 local terms energy: -110.827362 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -349.696780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.696780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.696780 (E_RNA) where: Base-Base interactions energy: -250.384 where: short stacking energy: -92.760 Base-Backbone interact. energy: -0.898 local terms energy: -98.415213 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -352.776715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.776715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.776715 (E_RNA) where: Base-Base interactions energy: -252.952 where: short stacking energy: -104.685 Base-Backbone interact. energy: 0.599 local terms energy: -100.423310 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -332.154967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.154967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.154967 (E_RNA) where: Base-Base interactions energy: -230.088 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.817 local terms energy: -101.250777 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -25.254 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -262.723300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.723300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.723300 (E_RNA) where: Base-Base interactions energy: -157.211 where: short stacking energy: -80.402 Base-Backbone interact. energy: -0.233 local terms energy: -105.278705 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -328.304773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.304773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.304773 (E_RNA) where: Base-Base interactions energy: -233.121 where: short stacking energy: -92.299 Base-Backbone interact. energy: -0.159 local terms energy: -95.025316 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -201.181150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.181150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.181150 (E_RNA) where: Base-Base interactions energy: -109.820 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.739 local terms energy: -90.622061 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -124.129409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.129409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.129409 (E_RNA) where: Base-Base interactions energy: -45.209 where: short stacking energy: -45.209 Base-Backbone interact. energy: -0.244 local terms energy: -78.676147 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -126.882727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.882727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.882727 (E_RNA) where: Base-Base interactions energy: -61.133 where: short stacking energy: -34.759 Base-Backbone interact. energy: -0.037 local terms energy: -65.712531 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -102.173945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.173945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.173945 (E_RNA) where: Base-Base interactions energy: -28.562 where: short stacking energy: -27.815 Base-Backbone interact. energy: -0.160 local terms energy: -73.452315 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -1.314 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -370.910707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.910707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.910707 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -104.695 Base-Backbone interact. energy: -0.417 local terms energy: -119.771388 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -369.443502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.443502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443502 (E_RNA) where: Base-Base interactions energy: -264.141 where: short stacking energy: -100.195 Base-Backbone interact. energy: 0.667 local terms energy: -105.969109 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -363.434881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.434881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.434881 (E_RNA) where: Base-Base interactions energy: -250.242 where: short stacking energy: -92.326 Base-Backbone interact. energy: -0.725 local terms energy: -112.467878 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -26.345 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: 231 Temperature: 1.050000 Total energy: -338.907222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.907222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.907222 (E_RNA) where: Base-Base interactions energy: -241.420 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.474 local terms energy: -97.013049 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -25.275 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -260.983992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.983992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.983992 (E_RNA) where: Base-Base interactions energy: -162.590 where: short stacking energy: -83.696 Base-Backbone interact. energy: 1.895 local terms energy: -100.289003 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -14.274 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -311.627223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.627223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.627223 (E_RNA) where: Base-Base interactions energy: -216.365 where: short stacking energy: -81.892 Base-Backbone interact. energy: -0.923 local terms energy: -94.339556 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -199.075599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.075599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.075599 (E_RNA) where: Base-Base interactions energy: -133.846 where: short stacking energy: -57.192 Base-Backbone interact. energy: 1.879 local terms energy: -67.109150 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -121.574565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.574565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.574565 (E_RNA) where: Base-Base interactions energy: -52.725 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.019 local terms energy: -68.830365 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -109.774952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.774952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.774952 (E_RNA) where: Base-Base interactions energy: -37.980 where: short stacking energy: -24.679 Base-Backbone interact. energy: -0.198 local terms energy: -71.596837 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: 2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -118.788553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.788553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.788553 (E_RNA) where: Base-Base interactions energy: -56.473 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.234 local terms energy: -62.081615 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -5.631 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -378.132776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.132776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.132776 (E_RNA) where: Base-Base interactions energy: -264.705 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.267 local terms energy: -113.160206 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -367.806577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.806577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.806577 (E_RNA) where: Base-Base interactions energy: -251.737 where: short stacking energy: -97.685 Base-Backbone interact. energy: -0.276 local terms energy: -115.793534 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -349.865245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.865245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.865245 (E_RNA) where: Base-Base interactions energy: -248.717 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.633 local terms energy: -100.515653 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -345.571003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.571003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.571003 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.071 local terms energy: -103.631775 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -14.861 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -332.054274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.054274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.054274 (E_RNA) where: Base-Base interactions energy: -228.693 where: short stacking energy: -81.903 Base-Backbone interact. energy: -0.580 local terms energy: -102.781359 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -250.461072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.461072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.461072 (E_RNA) where: Base-Base interactions energy: -164.469 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.621 local terms energy: -85.371156 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -217.673256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.673256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.673256 (E_RNA) where: Base-Base interactions energy: -139.568 where: short stacking energy: -54.502 Base-Backbone interact. energy: -0.839 local terms energy: -77.266024 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -128.565393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.565393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.565393 (E_RNA) where: Base-Base interactions energy: -64.740 where: short stacking energy: -51.519 Base-Backbone interact. energy: 0.135 local terms energy: -63.960224 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -7.079 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -108.039631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.039631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.039631 (E_RNA) where: Base-Base interactions energy: -45.388 where: short stacking energy: -45.388 Base-Backbone interact. energy: -0.606 local terms energy: -62.045863 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -8.822 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -137.692883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.692883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.692883 (E_RNA) where: Base-Base interactions energy: -76.663 where: short stacking energy: -39.418 Base-Backbone interact. energy: -0.327 local terms energy: -60.702381 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -3.919 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -374.796958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.796958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.796958 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.990 local terms energy: -114.665541 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -362.608397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.608397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.608397 (E_RNA) where: Base-Base interactions energy: -251.093 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.191 local terms energy: -111.324529 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -18.053 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: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -356.564822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.564822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.564822 (E_RNA) where: Base-Base interactions energy: -251.650 where: short stacking energy: -96.474 Base-Backbone interact. energy: -0.075 local terms energy: -104.840071 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -345.722504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.722504 (E_RNA) where: Base-Base interactions energy: -247.795 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.765 local terms energy: -97.162400 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -27.005 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -334.798248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.798248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.798248 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.785 local terms energy: -100.023320 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -23.489 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: 233 Temperature: 1.150000 Total energy: -247.185694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.185694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.185694 (E_RNA) where: Base-Base interactions energy: -162.829 where: short stacking energy: -73.109 Base-Backbone interact. energy: 1.629 local terms energy: -85.985565 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -232.986017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.986017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.986017 (E_RNA) where: Base-Base interactions energy: -152.715 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.739 local terms energy: -79.531591 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -9.406 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -152.195369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.195369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.195369 (E_RNA) where: Base-Base interactions energy: -79.758 where: short stacking energy: -43.034 Base-Backbone interact. energy: 0.225 local terms energy: -72.661873 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -3.221 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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -112.865755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.865755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.865755 (E_RNA) where: Base-Base interactions energy: -47.423 where: short stacking energy: -40.860 Base-Backbone interact. energy: -0.158 local terms energy: -65.284647 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -134.184915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.184915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.184915 (E_RNA) where: Base-Base interactions energy: -79.448 where: short stacking energy: -37.477 Base-Backbone interact. energy: -0.901 local terms energy: -53.835596 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -371.907589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.907589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907589 (E_RNA) where: Base-Base interactions energy: -258.667 where: short stacking energy: -97.904 Base-Backbone interact. energy: -1.450 local terms energy: -111.790547 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -364.862182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.862182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.862182 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.317 local terms energy: -105.412545 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -355.912863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.912863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.912863 (E_RNA) where: Base-Base interactions energy: -252.611 where: short stacking energy: -87.545 Base-Backbone interact. energy: -0.076 local terms energy: -103.226289 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -22.333 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -354.386867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.386867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.386867 (E_RNA) where: Base-Base interactions energy: -248.802 where: short stacking energy: -95.440 Base-Backbone interact. energy: -1.176 local terms energy: -104.408793 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -26.299 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -330.786676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.786676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.786676 (E_RNA) where: Base-Base interactions energy: -222.737 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.359 local terms energy: -107.691285 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -305.164277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.164277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.164277 (E_RNA) where: Base-Base interactions energy: -210.937 where: short stacking energy: -91.477 Base-Backbone interact. energy: -0.053 local terms energy: -94.173810 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -256.105016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.105016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.105016 (E_RNA) where: Base-Base interactions energy: -172.408 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.276 local terms energy: -83.421855 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -20.057 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: 234 Temperature: 1.250000 Total energy: -136.464052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.464052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.464052 (E_RNA) where: Base-Base interactions energy: -71.748 where: short stacking energy: -69.500 Base-Backbone interact. energy: -0.176 local terms energy: -64.540064 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -120.681514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.681514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.681514 (E_RNA) where: Base-Base interactions energy: -53.259 where: short stacking energy: -38.737 Base-Backbone interact. energy: -1.370 local terms energy: -66.052654 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -5.565 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -104.771052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.771052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.771052 (E_RNA) where: Base-Base interactions energy: -40.736 where: short stacking energy: -43.275 Base-Backbone interact. energy: 0.286 local terms energy: -64.320892 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: -7.327 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: 235 Temperature: 0.900000 Total energy: -374.643428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.643428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.643428 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.618 local terms energy: -119.179259 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -373.259930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.259930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.259930 (E_RNA) where: Base-Base interactions energy: -265.688 where: short stacking energy: -99.924 Base-Backbone interact. energy: -0.231 local terms energy: -107.341587 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -367.854285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.854285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.854285 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -95.690 Base-Backbone interact. energy: 0.167 local terms energy: -113.488212 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -25.794 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -352.747470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.747470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.747470 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -91.435 Base-Backbone interact. energy: -0.907 local terms energy: -101.000584 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -24.710 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -323.099886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.099886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.099886 (E_RNA) where: Base-Base interactions energy: -226.354 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.220 local terms energy: -96.526119 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -22.737 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: 235 Temperature: 1.150000 Total energy: -302.743582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.743582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.743582 (E_RNA) where: Base-Base interactions energy: -207.860 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.123 local terms energy: -94.760749 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -240.728000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.728000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.728000 (E_RNA) where: Base-Base interactions energy: -165.702 where: short stacking energy: -72.276 Base-Backbone interact. energy: -1.586 local terms energy: -73.440627 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -127.747385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.747385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.747385 (E_RNA) where: Base-Base interactions energy: -50.896 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.214 local terms energy: -76.637370 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -154.581770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.581770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.581770 (E_RNA) where: Base-Base interactions energy: -78.953 where: short stacking energy: -38.836 Base-Backbone interact. energy: 0.146 local terms energy: -75.774841 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -108.642881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.642881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.642881 (E_RNA) where: Base-Base interactions energy: -39.659 where: short stacking energy: -39.659 Base-Backbone interact. energy: -0.165 local terms energy: -68.818029 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -377.846273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.846273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.846273 (E_RNA) where: Base-Base interactions energy: -266.082 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.675 local terms energy: -111.088928 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -379.761697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.761697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.761697 (E_RNA) where: Base-Base interactions energy: -265.656 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.753 local terms energy: -113.352440 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -28.602 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -366.292395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.292395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.292395 (E_RNA) where: Base-Base interactions energy: -257.561 where: short stacking energy: -101.023 Base-Backbone interact. energy: -1.669 local terms energy: -107.063184 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -25.827 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -365.069344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.069344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.069344 (E_RNA) where: Base-Base interactions energy: -253.496 where: short stacking energy: -96.133 Base-Backbone interact. energy: -0.444 local terms energy: -111.129245 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -29.929 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -316.259783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.259783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.259783 (E_RNA) where: Base-Base interactions energy: -218.462 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.115 local terms energy: -97.682519 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -10.692 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -309.778244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.778244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.778244 (E_RNA) where: Base-Base interactions energy: -218.765 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.165 local terms energy: -90.847886 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.495 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -126.929431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.929431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.929431 (E_RNA) where: Base-Base interactions energy: -58.285 where: short stacking energy: -37.232 Base-Backbone interact. energy: 1.012 local terms energy: -69.656791 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -230.241309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.241309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.241309 (E_RNA) where: Base-Base interactions energy: -155.030 where: short stacking energy: -67.271 Base-Backbone interact. energy: -0.785 local terms energy: -74.426362 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -15.121 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -152.926170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.926170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.926170 (E_RNA) where: Base-Base interactions energy: -77.110 where: short stacking energy: -47.771 Base-Backbone interact. energy: -0.256 local terms energy: -75.559634 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -124.078947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.078947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.078947 (E_RNA) where: Base-Base interactions energy: -52.278 where: short stacking energy: -36.940 Base-Backbone interact. energy: -0.235 local terms energy: -71.566201 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -373.531521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.531521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.531521 (E_RNA) where: Base-Base interactions energy: -261.565 where: short stacking energy: -93.081 Base-Backbone interact. energy: -1.284 local terms energy: -110.682104 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -25.454 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -365.479651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.479651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.479651 (E_RNA) where: Base-Base interactions energy: -259.339 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.228 local terms energy: -105.911982 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -27.732 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -360.228497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.228497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.228497 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.549 local terms energy: -106.042946 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -27.281 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -358.793647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.793647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.793647 (E_RNA) where: Base-Base interactions energy: -249.927 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.524 local terms energy: -108.342659 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -302.452121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.452121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.452121 (E_RNA) where: Base-Base interactions energy: -212.044 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.376 local terms energy: -90.031330 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -300.648510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.648510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.648510 (E_RNA) where: Base-Base interactions energy: -202.117 where: short stacking energy: -84.090 Base-Backbone interact. energy: 3.341 local terms energy: -101.872413 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -153.997837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.997837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.997837 (E_RNA) where: Base-Base interactions energy: -76.069 where: short stacking energy: -45.368 Base-Backbone interact. energy: 1.131 local terms energy: -79.059894 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -219.527486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.527486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.527486 (E_RNA) where: Base-Base interactions energy: -143.018 where: short stacking energy: -59.903 Base-Backbone interact. energy: -0.329 local terms energy: -76.180268 where: bonds (distance) C4'-P energy: -10.030 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -11.484 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -154.031889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.031889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.031889 (E_RNA) where: Base-Base interactions energy: -77.319 where: short stacking energy: -49.556 Base-Backbone interact. energy: -0.178 local terms energy: -76.535304 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -104.040834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.040834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.040834 (E_RNA) where: Base-Base interactions energy: -39.502 where: short stacking energy: -33.855 Base-Backbone interact. energy: -0.206 local terms energy: -64.332849 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -375.409289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.409289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.409289 (E_RNA) where: Base-Base interactions energy: -266.824 where: short stacking energy: -103.949 Base-Backbone interact. energy: -0.212 local terms energy: -108.373203 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -368.584815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.584815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.584815 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -101.332 Base-Backbone interact. energy: -0.305 local terms energy: -106.814905 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -26.563 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: 238 Temperature: 1.000000 Total energy: -353.817066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.817066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.817066 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.851 local terms energy: -104.086647 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -23.559 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -347.344880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.344880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.344880 (E_RNA) where: Base-Base interactions energy: -245.649 where: short stacking energy: -96.298 Base-Backbone interact. energy: -1.110 local terms energy: -100.586283 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.486 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: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -300.532149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.532149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.532149 (E_RNA) where: Base-Base interactions energy: -198.496 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.474 local terms energy: -101.562962 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -13.658 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: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -315.220840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.220840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.220840 (E_RNA) where: Base-Base interactions energy: -221.463 where: short stacking energy: -80.222 Base-Backbone interact. energy: -0.918 local terms energy: -92.839978 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -220.915872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.915872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.915872 (E_RNA) where: Base-Base interactions energy: -135.971 where: short stacking energy: -66.022 Base-Backbone interact. energy: -0.231 local terms energy: -84.713413 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -14.052 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -169.795868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.795868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.795868 (E_RNA) where: Base-Base interactions energy: -88.796 where: short stacking energy: -48.992 Base-Backbone interact. energy: -0.048 local terms energy: -80.951958 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -7.611 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: 238 Temperature: 1.300000 Total energy: -115.270853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.270853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.270853 (E_RNA) where: Base-Base interactions energy: -49.296 where: short stacking energy: -47.016 Base-Backbone interact. energy: -0.217 local terms energy: -65.757937 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -131.857671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.857671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.857671 (E_RNA) where: Base-Base interactions energy: -67.033 where: short stacking energy: -39.942 Base-Backbone interact. energy: 1.633 local terms energy: -66.457244 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -9.313 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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -377.085336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.085336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.085336 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.255 local terms energy: -116.163569 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -366.067314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.067314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.067314 (E_RNA) where: Base-Base interactions energy: -261.255 where: short stacking energy: -98.023 Base-Backbone interact. energy: 0.563 local terms energy: -105.375862 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -342.246320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.246320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.246320 (E_RNA) where: Base-Base interactions energy: -239.065 where: short stacking energy: -95.836 Base-Backbone interact. energy: -0.144 local terms energy: -103.036759 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -25.697 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -348.869011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.869011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.869011 (E_RNA) where: Base-Base interactions energy: -244.976 where: short stacking energy: -94.831 Base-Backbone interact. energy: -1.263 local terms energy: -102.629950 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -305.572432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.572432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.572432 (E_RNA) where: Base-Base interactions energy: -195.582 where: short stacking energy: -88.791 Base-Backbone interact. energy: -0.359 local terms energy: -109.631905 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -322.295511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.295511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.295511 (E_RNA) where: Base-Base interactions energy: -228.696 where: short stacking energy: -85.571 Base-Backbone interact. energy: -0.257 local terms energy: -93.341935 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -20.310 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: 239 Temperature: 1.200000 Total energy: -220.812941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.812941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.812941 (E_RNA) where: Base-Base interactions energy: -142.852 where: short stacking energy: -52.121 Base-Backbone interact. energy: -0.732 local terms energy: -77.229642 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -6.597 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: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -144.051681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.051681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.051681 (E_RNA) where: Base-Base interactions energy: -75.356 where: short stacking energy: -41.887 Base-Backbone interact. energy: -0.448 local terms energy: -68.247758 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: 0.052 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: 239 Temperature: 1.300000 Total energy: -130.154732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.154732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.154732 (E_RNA) where: Base-Base interactions energy: -54.138 where: short stacking energy: -53.502 Base-Backbone interact. energy: -0.115 local terms energy: -75.902320 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -9.296 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -111.264991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.264991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.264991 (E_RNA) where: Base-Base interactions energy: -41.906 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.044 local terms energy: -69.314838 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -0.364 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: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -373.347634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.347634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.347634 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.687 local terms energy: -109.067583 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -24.064 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -369.267458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.267458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.267458 (E_RNA) where: Base-Base interactions energy: -266.535 where: short stacking energy: -99.422 Base-Backbone interact. energy: -0.289 local terms energy: -102.443831 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -25.765 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -362.709785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.709785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.709785 (E_RNA) where: Base-Base interactions energy: -255.266 where: short stacking energy: -103.655 Base-Backbone interact. energy: -1.038 local terms energy: -106.405365 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -359.326817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.326817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.326817 (E_RNA) where: Base-Base interactions energy: -261.172 where: short stacking energy: -98.336 Base-Backbone interact. energy: -1.245 local terms energy: -96.909679 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -26.743 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: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -336.019455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.019455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.019455 (E_RNA) where: Base-Base interactions energy: -236.766 where: short stacking energy: -87.302 Base-Backbone interact. energy: 0.879 local terms energy: -100.132462 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -22.580 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -286.892138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.892138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.892138 (E_RNA) where: Base-Base interactions energy: -186.617 where: short stacking energy: -76.052 Base-Backbone interact. energy: -1.185 local terms energy: -99.089665 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -220.450876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.450876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.450876 (E_RNA) where: Base-Base interactions energy: -131.170 where: short stacking energy: -65.202 Base-Backbone interact. energy: -0.136 local terms energy: -89.145240 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -195.485364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.485364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.485364 (E_RNA) where: Base-Base interactions energy: -106.231 where: short stacking energy: -65.359 Base-Backbone interact. energy: -0.109 local terms energy: -89.144765 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -16.584 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: 240 Temperature: 1.300000 Total energy: -118.557137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.557137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.557137 (E_RNA) where: Base-Base interactions energy: -45.643 where: short stacking energy: -39.351 Base-Backbone interact. energy: -0.120 local terms energy: -72.793708 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -128.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.416984 (E_RNA) where: Base-Base interactions energy: -60.080 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.666 local terms energy: -67.671418 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -7.668 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -367.697359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.697359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.697359 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.343 local terms energy: -100.281974 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -23.002 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -366.700595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.700595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.700595 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.168 local terms energy: -111.351972 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -363.247064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.247064 (E_RNA) where: Base-Base interactions energy: -252.307 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.659 local terms energy: -110.280882 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -25.677 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -345.688028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.688028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.688028 (E_RNA) where: Base-Base interactions energy: -244.719 where: short stacking energy: -94.502 Base-Backbone interact. energy: 1.104 local terms energy: -102.073358 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -354.792604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.792604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.792604 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -97.968 Base-Backbone interact. energy: 0.626 local terms energy: -99.223267 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -287.189897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.189897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.189897 (E_RNA) where: Base-Base interactions energy: -190.724 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.656 local terms energy: -95.809721 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -190.223608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.223608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.223608 (E_RNA) where: Base-Base interactions energy: -104.294 where: short stacking energy: -52.567 Base-Backbone interact. energy: -0.686 local terms energy: -85.243128 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -152.609337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.609337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.609337 (E_RNA) where: Base-Base interactions energy: -78.668 where: short stacking energy: -46.880 Base-Backbone interact. energy: -0.146 local terms energy: -73.794554 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -8.839 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -108.446477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.446477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.446477 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -42.950 Base-Backbone interact. energy: -0.392 local terms energy: -64.406504 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -9.250 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -101.743588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.743588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.743588 (E_RNA) where: Base-Base interactions energy: -31.531 where: short stacking energy: -28.275 Base-Backbone interact. energy: 0.094 local terms energy: -70.306718 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -365.792269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.792269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.792269 (E_RNA) where: Base-Base interactions energy: -257.697 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.734 local terms energy: -107.361381 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -23.518 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -359.335190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.335190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.335190 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -91.787 Base-Backbone interact. energy: -0.430 local terms energy: -107.372559 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -359.045739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.045739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.045739 (E_RNA) where: Base-Base interactions energy: -253.405 where: short stacking energy: -101.745 Base-Backbone interact. energy: -1.412 local terms energy: -104.229235 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -354.139162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.139162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.139162 (E_RNA) where: Base-Base interactions energy: -250.565 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.104 local terms energy: -103.470845 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -27.918 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -345.450077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.450077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.450077 (E_RNA) where: Base-Base interactions energy: -250.969 where: short stacking energy: -95.460 Base-Backbone interact. energy: -0.813 local terms energy: -93.668384 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -299.351095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.351095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.351095 (E_RNA) where: Base-Base interactions energy: -201.460 where: short stacking energy: -86.956 Base-Backbone interact. energy: -2.401 local terms energy: -95.489835 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -24.004 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -203.888757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.888757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.888757 (E_RNA) where: Base-Base interactions energy: -113.224 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.666 local terms energy: -89.998957 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -171.297752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.297752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.297752 (E_RNA) where: Base-Base interactions energy: -98.207 where: short stacking energy: -50.440 Base-Backbone interact. energy: -0.061 local terms energy: -73.029937 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -4.233 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: 242 Temperature: 1.300000 Total energy: -122.680983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.680983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.680983 (E_RNA) where: Base-Base interactions energy: -59.342 where: short stacking energy: -36.216 Base-Backbone interact. energy: -0.269 local terms energy: -63.070453 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -116.881945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.881945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.881945 (E_RNA) where: Base-Base interactions energy: -48.064 where: short stacking energy: -42.901 Base-Backbone interact. energy: -0.173 local terms energy: -68.645481 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -367.775027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.775027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.775027 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -93.476 Base-Backbone interact. energy: -0.518 local terms energy: -116.081286 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -24.373 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: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -367.897176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.897176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.897176 (E_RNA) where: Base-Base interactions energy: -251.391 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.166 local terms energy: -116.340218 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -27.450 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: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -361.007610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.007610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.007610 (E_RNA) where: Base-Base interactions energy: -261.701 where: short stacking energy: -94.955 Base-Backbone interact. energy: -0.996 local terms energy: -98.310554 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -29.254 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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -346.783536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.783536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.783536 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.811 local terms energy: -99.584046 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -20.127 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: 243 Temperature: 1.100000 Total energy: -336.016015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.016015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.016015 (E_RNA) where: Base-Base interactions energy: -240.483 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.143 local terms energy: -95.389994 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -292.125524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.125524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.125524 (E_RNA) where: Base-Base interactions energy: -195.272 where: short stacking energy: -87.084 Base-Backbone interact. energy: -0.123 local terms energy: -96.730379 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -20.251 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -202.633919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.633919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.633919 (E_RNA) where: Base-Base interactions energy: -112.993 where: short stacking energy: -60.837 Base-Backbone interact. energy: -0.344 local terms energy: -89.296527 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -137.798610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.798610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.798610 (E_RNA) where: Base-Base interactions energy: -77.358 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.148 local terms energy: -60.293179 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -137.875021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.875021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.875021 (E_RNA) where: Base-Base interactions energy: -69.960 where: short stacking energy: -33.000 Base-Backbone interact. energy: 1.018 local terms energy: -68.932492 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -116.304087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.304087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.304087 (E_RNA) where: Base-Base interactions energy: -44.034 where: short stacking energy: -44.034 Base-Backbone interact. energy: 0.401 local terms energy: -72.671085 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.419 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -379.921315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.921315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.921315 (E_RNA) where: Base-Base interactions energy: -268.515 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.281 local terms energy: -111.125692 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -24.271 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: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -367.512928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.512928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.512928 (E_RNA) where: Base-Base interactions energy: -256.390 where: short stacking energy: -101.487 Base-Backbone interact. energy: 0.881 local terms energy: -112.003657 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -26.554 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -355.622593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.622593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.622593 (E_RNA) where: Base-Base interactions energy: -252.594 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.763 local terms energy: -102.265517 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -25.375 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -349.272340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.272340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.272340 (E_RNA) where: Base-Base interactions energy: -252.298 where: short stacking energy: -91.767 Base-Backbone interact. energy: -0.276 local terms energy: -96.698310 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -338.581843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.581843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.581843 (E_RNA) where: Base-Base interactions energy: -244.368 where: short stacking energy: -97.850 Base-Backbone interact. energy: 0.823 local terms energy: -95.036559 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -296.501346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.501346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.501346 (E_RNA) where: Base-Base interactions energy: -198.965 where: short stacking energy: -87.060 Base-Backbone interact. energy: -0.266 local terms energy: -97.271204 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -21.867 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -197.150149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.150149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.150149 (E_RNA) where: Base-Base interactions energy: -124.032 where: short stacking energy: -51.335 Base-Backbone interact. energy: -0.120 local terms energy: -72.997929 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -141.765126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.765126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.765126 (E_RNA) where: Base-Base interactions energy: -73.988 where: short stacking energy: -45.563 Base-Backbone interact. energy: 0.308 local terms energy: -68.085815 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -151.547326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.547326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.547326 (E_RNA) where: Base-Base interactions energy: -85.652 where: short stacking energy: -44.797 Base-Backbone interact. energy: -1.161 local terms energy: -64.734650 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -98.537038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.537038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.537038 (E_RNA) where: Base-Base interactions energy: -31.816 where: short stacking energy: -28.259 Base-Backbone interact. energy: 3.214 local terms energy: -69.935279 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -369.840199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.840199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.840199 (E_RNA) where: Base-Base interactions energy: -255.882 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.202 local terms energy: -113.756373 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.789 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -353.074776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074776 (E_RNA) where: Base-Base interactions energy: -248.915 where: short stacking energy: -91.169 Base-Backbone interact. energy: -0.467 local terms energy: -103.692990 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -364.019476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.019476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.019476 (E_RNA) where: Base-Base interactions energy: -254.132 where: short stacking energy: -94.019 Base-Backbone interact. energy: -0.319 local terms energy: -109.568869 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -344.690757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.690757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.690757 (E_RNA) where: Base-Base interactions energy: -244.336 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.230 local terms energy: -100.125181 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -22.606 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -346.808619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.808619 (E_RNA) where: Base-Base interactions energy: -246.038 where: short stacking energy: -87.559 Base-Backbone interact. energy: -0.367 local terms energy: -100.404374 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -294.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.965169 (E_RNA) where: Base-Base interactions energy: -205.326 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.189 local terms energy: -89.449734 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -23.359 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -208.247828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.247828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.247828 (E_RNA) where: Base-Base interactions energy: -135.003 where: short stacking energy: -61.065 Base-Backbone interact. energy: -0.323 local terms energy: -72.922368 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -189.774582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.774582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.774582 (E_RNA) where: Base-Base interactions energy: -119.881 where: short stacking energy: -53.846 Base-Backbone interact. energy: -0.267 local terms energy: -69.626738 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -10.779 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -153.060882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.060882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.060882 (E_RNA) where: Base-Base interactions energy: -83.137 where: short stacking energy: -50.144 Base-Backbone interact. energy: -0.269 local terms energy: -69.654635 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -106.583899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.583899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.583899 (E_RNA) where: Base-Base interactions energy: -46.705 where: short stacking energy: -29.993 Base-Backbone interact. energy: 0.175 local terms energy: -60.053091 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -4.008 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -368.612489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.612489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.612489 (E_RNA) where: Base-Base interactions energy: -267.395 where: short stacking energy: -103.480 Base-Backbone interact. energy: -0.098 local terms energy: -101.119641 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -368.544827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.544827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.544827 (E_RNA) where: Base-Base interactions energy: -262.057 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.544 local terms energy: -105.944280 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -25.403 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -360.475415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.475415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.475415 (E_RNA) where: Base-Base interactions energy: -253.310 where: short stacking energy: -95.927 Base-Backbone interact. energy: -1.355 local terms energy: -105.810228 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -24.779 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: 246 Temperature: 1.050000 Total energy: -336.538688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.538688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538688 (E_RNA) where: Base-Base interactions energy: -246.489 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.826 local terms energy: -89.223398 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -10.618 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -350.398221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.398221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.398221 (E_RNA) where: Base-Base interactions energy: -256.022 where: short stacking energy: -100.705 Base-Backbone interact. energy: -0.194 local terms energy: -94.181414 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -250.866522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.866522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.866522 (E_RNA) where: Base-Base interactions energy: -159.611 where: short stacking energy: -79.769 Base-Backbone interact. energy: -0.027 local terms energy: -91.228478 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -212.740422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.740422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.740422 (E_RNA) where: Base-Base interactions energy: -134.321 where: short stacking energy: -60.172 Base-Backbone interact. energy: -0.282 local terms energy: -78.136930 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -191.763199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.763199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.763199 (E_RNA) where: Base-Base interactions energy: -117.388 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.138 local terms energy: -74.237291 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -4.189 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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -112.422291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.422291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.422291 (E_RNA) where: Base-Base interactions energy: -59.683 where: short stacking energy: -43.688 Base-Backbone interact. energy: -0.138 local terms energy: -52.601579 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -144.821473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.821473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.821473 (E_RNA) where: Base-Base interactions energy: -71.804 where: short stacking energy: -45.903 Base-Backbone interact. energy: -0.264 local terms energy: -72.752925 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -364.675727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.675727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.675727 (E_RNA) where: Base-Base interactions energy: -256.786 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.176 local terms energy: -107.713745 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -367.030856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.030856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.030856 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.479 local terms energy: -105.691854 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -24.338 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -373.120803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.120803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.120803 (E_RNA) where: Base-Base interactions energy: -262.270 where: short stacking energy: -104.063 Base-Backbone interact. energy: -0.992 local terms energy: -109.859534 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -27.602 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -360.368989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.368989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.368989 (E_RNA) where: Base-Base interactions energy: -258.665 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.640 local terms energy: -101.063976 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -343.784465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.784465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.784465 (E_RNA) where: Base-Base interactions energy: -246.268 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.204 local terms energy: -97.312394 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -255.829260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.829260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.829260 (E_RNA) where: Base-Base interactions energy: -155.022 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.588 local terms energy: -100.218752 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -190.779876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.779876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.779876 (E_RNA) where: Base-Base interactions energy: -120.458 where: short stacking energy: -59.632 Base-Backbone interact. energy: -0.352 local terms energy: -69.970124 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -6.222 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -205.136056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.136056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.136056 (E_RNA) where: Base-Base interactions energy: -125.505 where: short stacking energy: -63.491 Base-Backbone interact. energy: -0.769 local terms energy: -78.861540 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -123.009645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.009645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.009645 (E_RNA) where: Base-Base interactions energy: -51.452 where: short stacking energy: -44.473 Base-Backbone interact. energy: 4.011 local terms energy: -75.568194 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -11.524 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -113.542006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.542006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.542006 (E_RNA) where: Base-Base interactions energy: -53.244 where: short stacking energy: -36.433 Base-Backbone interact. energy: 0.134 local terms energy: -60.431632 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -377.742543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.742543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.742543 (E_RNA) where: Base-Base interactions energy: -267.882 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.792 local terms energy: -109.068913 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -26.274 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: 248 Temperature: 0.950000 Total energy: -357.571984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571984 (E_RNA) where: Base-Base interactions energy: -252.127 where: short stacking energy: -93.868 Base-Backbone interact. energy: 0.020 local terms energy: -105.465204 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -358.881617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.881617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.881617 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -96.151 Base-Backbone interact. energy: -1.455 local terms energy: -95.594623 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -24.799 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -345.983362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.983362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.983362 (E_RNA) where: Base-Base interactions energy: -240.002 where: short stacking energy: -94.670 Base-Backbone interact. energy: -0.124 local terms energy: -105.857780 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -24.984 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: 248 Temperature: 1.100000 Total energy: -268.480193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.480193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.480193 (E_RNA) where: Base-Base interactions energy: -169.177 where: short stacking energy: -84.918 Base-Backbone interact. energy: -0.385 local terms energy: -98.918908 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -335.065312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.065312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065312 (E_RNA) where: Base-Base interactions energy: -246.398 where: short stacking energy: -87.043 Base-Backbone interact. energy: -0.413 local terms energy: -88.254435 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -188.156940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.156940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.156940 (E_RNA) where: Base-Base interactions energy: -105.139 where: short stacking energy: -55.429 Base-Backbone interact. energy: 1.387 local terms energy: -84.405389 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -198.509401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.509401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.509401 (E_RNA) where: Base-Base interactions energy: -119.431 where: short stacking energy: -68.307 Base-Backbone interact. energy: -0.009 local terms energy: -79.069158 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -112.401286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.401286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.401286 (E_RNA) where: Base-Base interactions energy: -43.591 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.324 local terms energy: -68.486739 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -10.228 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -97.147952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.147952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.147952 (E_RNA) where: Base-Base interactions energy: -34.702 where: short stacking energy: -33.141 Base-Backbone interact. energy: -0.107 local terms energy: -62.339118 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -370.051269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051269 (E_RNA) where: Base-Base interactions energy: -258.442 where: short stacking energy: -96.865 Base-Backbone interact. energy: 0.217 local terms energy: -111.826144 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -27.551 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -368.938347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.938347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.938347 (E_RNA) where: Base-Base interactions energy: -263.756 where: short stacking energy: -97.292 Base-Backbone interact. energy: -0.433 local terms energy: -104.748551 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -347.973467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.973467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.973467 (E_RNA) where: Base-Base interactions energy: -243.520 where: short stacking energy: -89.621 Base-Backbone interact. energy: 0.176 local terms energy: -104.629411 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -356.172344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.172344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.172344 (E_RNA) where: Base-Base interactions energy: -264.801 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.287 local terms energy: -91.084633 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -272.217625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.217625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.217625 (E_RNA) where: Base-Base interactions energy: -173.959 where: short stacking energy: -85.982 Base-Backbone interact. energy: -0.247 local terms energy: -98.012433 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -344.828910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.828910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.828910 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -96.292 Base-Backbone interact. energy: -0.346 local terms energy: -101.115776 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -22.863 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -189.803732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.803732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.803732 (E_RNA) where: Base-Base interactions energy: -115.065 where: short stacking energy: -75.281 Base-Backbone interact. energy: -0.009 local terms energy: -74.729767 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -195.003762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.003762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.003762 (E_RNA) where: Base-Base interactions energy: -115.162 where: short stacking energy: -46.962 Base-Backbone interact. energy: 0.143 local terms energy: -79.983935 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -8.713 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -133.155251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.155251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.155251 (E_RNA) where: Base-Base interactions energy: -65.419 where: short stacking energy: -40.345 Base-Backbone interact. energy: -0.266 local terms energy: -67.470747 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -112.864317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.864317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.864317 (E_RNA) where: Base-Base interactions energy: -35.064 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.719 local terms energy: -77.081391 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -357.970176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.970176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.970176 (E_RNA) where: Base-Base interactions energy: -243.315 where: short stacking energy: -104.461 Base-Backbone interact. energy: -0.311 local terms energy: -114.343941 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -358.836163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.836163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.836163 (E_RNA) where: Base-Base interactions energy: -260.715 where: short stacking energy: -88.591 Base-Backbone interact. energy: 0.956 local terms energy: -99.077589 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -20.532 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -356.873044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.873044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.873044 (E_RNA) where: Base-Base interactions energy: -247.323 where: short stacking energy: -93.749 Base-Backbone interact. energy: -0.197 local terms energy: -109.352525 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -28.524 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -355.491295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.491295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.491295 (E_RNA) where: Base-Base interactions energy: -245.968 where: short stacking energy: -101.166 Base-Backbone interact. energy: -0.205 local terms energy: -109.318645 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -345.026372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.026372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.026372 (E_RNA) where: Base-Base interactions energy: -241.007 where: short stacking energy: -92.921 Base-Backbone interact. energy: -1.749 local terms energy: -102.270355 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -13.526 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -280.627594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.627594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.627594 (E_RNA) where: Base-Base interactions energy: -177.246 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.662 local terms energy: -102.719524 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -191.045114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.045114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.045114 (E_RNA) where: Base-Base interactions energy: -112.370 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.137 local terms energy: -78.537542 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -194.903054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.903054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.903054 (E_RNA) where: Base-Base interactions energy: -119.958 where: short stacking energy: -60.567 Base-Backbone interact. energy: -0.601 local terms energy: -74.344332 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -117.999899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.999899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.999899 (E_RNA) where: Base-Base interactions energy: -53.632 where: short stacking energy: -42.799 Base-Backbone interact. energy: 0.281 local terms energy: -64.649699 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -5.458 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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -112.309630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.309630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.309630 (E_RNA) where: Base-Base interactions energy: -44.099 where: short stacking energy: -43.252 Base-Backbone interact. energy: -0.269 local terms energy: -67.942443 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -361.066584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.066584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.066584 (E_RNA) where: Base-Base interactions energy: -256.723 where: short stacking energy: -100.597 Base-Backbone interact. energy: -0.637 local terms energy: -103.706257 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -26.968 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -365.104427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.104427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.104427 (E_RNA) where: Base-Base interactions energy: -262.904 where: short stacking energy: -100.609 Base-Backbone interact. energy: -1.457 local terms energy: -100.743369 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -347.803529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.803529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.803529 (E_RNA) where: Base-Base interactions energy: -251.860 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.933 local terms energy: -95.010642 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -354.445677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.445677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.445677 (E_RNA) where: Base-Base interactions energy: -254.626 where: short stacking energy: -95.813 Base-Backbone interact. energy: -0.008 local terms energy: -99.811317 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -343.118818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.118818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.118818 (E_RNA) where: Base-Base interactions energy: -248.908 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.233 local terms energy: -93.977847 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -266.836571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.836571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.836571 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -97.300 Base-Backbone interact. energy: -0.638 local terms energy: -84.448549 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -195.712460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.712460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.712460 (E_RNA) where: Base-Base interactions energy: -128.155 where: short stacking energy: -59.801 Base-Backbone interact. energy: -0.430 local terms energy: -67.127135 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -200.987265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.987265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.987265 (E_RNA) where: Base-Base interactions energy: -117.920 where: short stacking energy: -45.925 Base-Backbone interact. energy: 0.052 local terms energy: -83.119143 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -104.646159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.646159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.646159 (E_RNA) where: Base-Base interactions energy: -33.673 where: short stacking energy: -31.382 Base-Backbone interact. energy: -0.661 local terms energy: -70.312395 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -1.594 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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -105.048977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.048977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.048977 (E_RNA) where: Base-Base interactions energy: -55.431 where: short stacking energy: -42.134 Base-Backbone interact. energy: -0.840 local terms energy: -48.777673 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -1.234 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: 252 Temperature: 0.900000 Total energy: -369.428744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.428744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.428744 (E_RNA) where: Base-Base interactions energy: -266.255 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.488 local terms energy: -102.685776 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -24.294 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -364.632219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.632219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.632219 (E_RNA) where: Base-Base interactions energy: -266.310 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.381 local terms energy: -97.941354 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -367.794395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.794395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.794395 (E_RNA) where: Base-Base interactions energy: -259.655 where: short stacking energy: -96.697 Base-Backbone interact. energy: -0.166 local terms energy: -107.974225 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -16.285 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: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -351.521549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.521549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.521549 (E_RNA) where: Base-Base interactions energy: -245.551 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.639 local terms energy: -105.331832 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -30.622 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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -346.928114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.928114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.928114 (E_RNA) where: Base-Base interactions energy: -255.507 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.396 local terms energy: -91.025066 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -26.338 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -273.045724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.045724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.045724 (E_RNA) where: Base-Base interactions energy: -185.557 where: short stacking energy: -86.008 Base-Backbone interact. energy: -0.145 local terms energy: -87.344125 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -20.592 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -205.658889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.658889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.658889 (E_RNA) where: Base-Base interactions energy: -117.995 where: short stacking energy: -58.431 Base-Backbone interact. energy: -0.222 local terms energy: -87.442317 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -196.232541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.232541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.232541 (E_RNA) where: Base-Base interactions energy: -109.966 where: short stacking energy: -63.282 Base-Backbone interact. energy: -0.184 local terms energy: -86.082231 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -12.912 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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -106.022859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.022859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.022859 (E_RNA) where: Base-Base interactions energy: -40.211 where: short stacking energy: -39.164 Base-Backbone interact. energy: 1.424 local terms energy: -67.235013 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -98.274878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.274878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.274878 (E_RNA) where: Base-Base interactions energy: -39.118 where: short stacking energy: -30.043 Base-Backbone interact. energy: 0.208 local terms energy: -59.364233 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: 3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -369.041822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.041822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.041822 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -96.942 Base-Backbone interact. energy: -0.714 local terms energy: -106.914950 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -26.743 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -369.466798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.466798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.466798 (E_RNA) where: Base-Base interactions energy: -267.115 where: short stacking energy: -107.207 Base-Backbone interact. energy: -0.197 local terms energy: -102.153963 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -365.483377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.483377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.483377 (E_RNA) where: Base-Base interactions energy: -263.959 where: short stacking energy: -104.338 Base-Backbone interact. energy: -0.721 local terms energy: -100.802770 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -355.578783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.578783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.578783 (E_RNA) where: Base-Base interactions energy: -252.296 where: short stacking energy: -93.332 Base-Backbone interact. energy: -0.383 local terms energy: -102.900351 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -17.214 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -336.678305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.678305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.678305 (E_RNA) where: Base-Base interactions energy: -240.821 where: short stacking energy: -103.655 Base-Backbone interact. energy: -0.065 local terms energy: -95.792470 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -251.124191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.124191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.124191 (E_RNA) where: Base-Base interactions energy: -158.465 where: short stacking energy: -76.496 Base-Backbone interact. energy: -0.614 local terms energy: -92.044975 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -21.265 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -209.139463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.139463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.139463 (E_RNA) where: Base-Base interactions energy: -132.238 where: short stacking energy: -64.444 Base-Backbone interact. energy: -0.196 local terms energy: -76.704992 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -17.454 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -177.606929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.606929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.606929 (E_RNA) where: Base-Base interactions energy: -109.401 where: short stacking energy: -50.192 Base-Backbone interact. energy: 0.706 local terms energy: -68.911988 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -12.315 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -104.719643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.719643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.719643 (E_RNA) where: Base-Base interactions energy: -32.320 where: short stacking energy: -25.603 Base-Backbone interact. energy: -0.875 local terms energy: -71.524267 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: 0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -102.521856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.521856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.521856 (E_RNA) where: Base-Base interactions energy: -31.819 where: short stacking energy: -31.819 Base-Backbone interact. energy: 0.101 local terms energy: -70.803631 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -7.179 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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -376.632576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.632576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.632576 (E_RNA) where: Base-Base interactions energy: -267.423 where: short stacking energy: -109.531 Base-Backbone interact. energy: -0.235 local terms energy: -108.974473 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -372.920241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.920241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.920241 (E_RNA) where: Base-Base interactions energy: -267.406 where: short stacking energy: -101.954 Base-Backbone interact. energy: -0.467 local terms energy: -105.047440 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -26.946 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: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -363.410995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.410995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.410995 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -99.526 Base-Backbone interact. energy: -0.587 local terms energy: -106.001437 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -354.897757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.897757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.897757 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -97.411 Base-Backbone interact. energy: -0.571 local terms energy: -100.742285 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -26.139 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -337.529278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.529278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.529278 (E_RNA) where: Base-Base interactions energy: -231.505 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.278 local terms energy: -105.746609 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -271.363221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.363221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.363221 (E_RNA) where: Base-Base interactions energy: -183.359 where: short stacking energy: -71.835 Base-Backbone interact. energy: -0.313 local terms energy: -87.691688 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -8.799 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -204.862359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.862359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.862359 (E_RNA) where: Base-Base interactions energy: -124.538 where: short stacking energy: -54.170 Base-Backbone interact. energy: -0.239 local terms energy: -80.086057 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -191.202442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.202442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.202442 (E_RNA) where: Base-Base interactions energy: -103.104 where: short stacking energy: -58.631 Base-Backbone interact. energy: -0.355 local terms energy: -87.743459 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -130.227194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.227194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.227194 (E_RNA) where: Base-Base interactions energy: -54.883 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.416 local terms energy: -74.928023 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -4.327 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -99.078764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.078764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.078764 (E_RNA) where: Base-Base interactions energy: -38.508 where: short stacking energy: -36.214 Base-Backbone interact. energy: -0.423 local terms energy: -60.148532 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -5.670 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -370.430994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.430994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.430994 (E_RNA) where: Base-Base interactions energy: -262.514 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.206 local terms energy: -107.710781 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -25.729 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -366.638651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.638651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.638651 (E_RNA) where: Base-Base interactions energy: -257.900 where: short stacking energy: -94.037 Base-Backbone interact. energy: -0.419 local terms energy: -108.319910 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -24.146 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: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -348.463391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.463391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.463391 (E_RNA) where: Base-Base interactions energy: -241.604 where: short stacking energy: -92.650 Base-Backbone interact. energy: -0.158 local terms energy: -106.700993 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -353.074851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074851 (E_RNA) where: Base-Base interactions energy: -237.499 where: short stacking energy: -104.688 Base-Backbone interact. energy: 0.737 local terms energy: -116.312719 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -353.907627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.907627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.907627 (E_RNA) where: Base-Base interactions energy: -248.487 where: short stacking energy: -96.738 Base-Backbone interact. energy: -0.227 local terms energy: -105.193512 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -16.276 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -260.900348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.900348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.900348 (E_RNA) where: Base-Base interactions energy: -171.652 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.174 local terms energy: -89.074191 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -203.594866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.594866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.594866 (E_RNA) where: Base-Base interactions energy: -123.610 where: short stacking energy: -50.061 Base-Backbone interact. energy: -0.234 local terms energy: -79.750713 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -159.324305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.324305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.324305 (E_RNA) where: Base-Base interactions energy: -87.852 where: short stacking energy: -46.948 Base-Backbone interact. energy: 1.370 local terms energy: -72.842138 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -107.141181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.141181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.141181 (E_RNA) where: Base-Base interactions energy: -46.937 where: short stacking energy: -40.910 Base-Backbone interact. energy: -0.477 local terms energy: -59.727278 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -0.720 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -103.743686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.743686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.743686 (E_RNA) where: Base-Base interactions energy: -38.612 where: short stacking energy: -39.782 Base-Backbone interact. energy: -0.821 local terms energy: -64.310640 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -371.947163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.947163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.947163 (E_RNA) where: Base-Base interactions energy: -261.166 where: short stacking energy: -100.544 Base-Backbone interact. energy: -0.679 local terms energy: -110.101891 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -27.348 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -374.598111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.598111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.598111 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -99.624 Base-Backbone interact. energy: -0.632 local terms energy: -105.309301 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -369.904341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.904341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.904341 (E_RNA) where: Base-Base interactions energy: -262.069 where: short stacking energy: -99.824 Base-Backbone interact. energy: -0.405 local terms energy: -107.430913 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -26.062 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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -335.389960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.389960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.389960 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.248 local terms energy: -106.496082 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -353.169734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.169734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.169734 (E_RNA) where: Base-Base interactions energy: -256.250 where: short stacking energy: -97.677 Base-Backbone interact. energy: -0.320 local terms energy: -96.599450 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -255.694616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.694616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.694616 (E_RNA) where: Base-Base interactions energy: -160.186 where: short stacking energy: -81.261 Base-Backbone interact. energy: -0.011 local terms energy: -95.497971 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -217.649509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.649509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.649509 (E_RNA) where: Base-Base interactions energy: -125.420 where: short stacking energy: -59.911 Base-Backbone interact. energy: 0.005 local terms energy: -92.234395 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -195.259065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.259065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.259065 (E_RNA) where: Base-Base interactions energy: -108.266 where: short stacking energy: -49.807 Base-Backbone interact. energy: -0.396 local terms energy: -86.597571 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -135.010013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.010013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.010013 (E_RNA) where: Base-Base interactions energy: -64.695 where: short stacking energy: -39.154 Base-Backbone interact. energy: 0.092 local terms energy: -70.406828 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -122.381607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.381607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.381607 (E_RNA) where: Base-Base interactions energy: -54.109 where: short stacking energy: -40.248 Base-Backbone interact. energy: -0.076 local terms energy: -68.197072 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -367.554552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.554552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.554552 (E_RNA) where: Base-Base interactions energy: -266.119 where: short stacking energy: -104.759 Base-Backbone interact. energy: -0.178 local terms energy: -101.257791 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -26.514 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -373.596106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.596106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.596106 (E_RNA) where: Base-Base interactions energy: -269.406 where: short stacking energy: -103.771 Base-Backbone interact. energy: -0.554 local terms energy: -103.635724 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -366.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.537303 (E_RNA) where: Base-Base interactions energy: -254.725 where: short stacking energy: -96.615 Base-Backbone interact. energy: -1.107 local terms energy: -110.705414 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -22.739 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -353.811655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.811655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.811655 (E_RNA) where: Base-Base interactions energy: -255.089 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.196 local terms energy: -98.525961 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -332.214568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.214568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.214568 (E_RNA) where: Base-Base interactions energy: -245.541 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.321 local terms energy: -86.352297 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -251.709330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.709330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.709330 (E_RNA) where: Base-Base interactions energy: -163.231 where: short stacking energy: -79.137 Base-Backbone interact. energy: -0.461 local terms energy: -88.017417 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -204.478484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.478484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.478484 (E_RNA) where: Base-Base interactions energy: -125.563 where: short stacking energy: -62.056 Base-Backbone interact. energy: -0.240 local terms energy: -78.674711 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -12.130 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -138.939891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.939891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.939891 (E_RNA) where: Base-Base interactions energy: -65.040 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.264 local terms energy: -73.635840 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -189.622508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.622508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.622508 (E_RNA) where: Base-Base interactions energy: -111.504 where: short stacking energy: -51.218 Base-Backbone interact. energy: -0.186 local terms energy: -77.932507 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -102.451741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.451741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.451741 (E_RNA) where: Base-Base interactions energy: -43.357 where: short stacking energy: -27.727 Base-Backbone interact. energy: -0.199 local terms energy: -58.895830 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -378.741226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.741226 (E_RNA) where: Base-Base interactions energy: -268.491 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.609 local terms energy: -109.641588 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -368.286704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.286704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.286704 (E_RNA) where: Base-Base interactions energy: -254.404 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.697 local terms energy: -113.185461 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -26.369 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: 258 Temperature: 1.000000 Total energy: -363.805191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.805191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.805191 (E_RNA) where: Base-Base interactions energy: -259.882 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.438 local terms energy: -103.484847 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -352.968223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.968223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.968223 (E_RNA) where: Base-Base interactions energy: -252.258 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.031 local terms energy: -100.678893 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -346.215669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.215669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.215669 (E_RNA) where: Base-Base interactions energy: -249.172 where: short stacking energy: -88.446 Base-Backbone interact. energy: -0.609 local terms energy: -96.433844 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -273.769766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.769766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.769766 (E_RNA) where: Base-Base interactions energy: -176.907 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.178 local terms energy: -96.684658 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -215.603387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.603387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.603387 (E_RNA) where: Base-Base interactions energy: -131.246 where: short stacking energy: -66.167 Base-Backbone interact. energy: -0.280 local terms energy: -84.076943 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -148.391978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.391978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.391978 (E_RNA) where: Base-Base interactions energy: -70.491 where: short stacking energy: -30.648 Base-Backbone interact. energy: -0.417 local terms energy: -77.483099 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -171.768601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.768601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.768601 (E_RNA) where: Base-Base interactions energy: -101.696 where: short stacking energy: -55.632 Base-Backbone interact. energy: 4.307 local terms energy: -74.380101 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -7.489 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -113.246307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.246307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.246307 (E_RNA) where: Base-Base interactions energy: -45.327 where: short stacking energy: -26.840 Base-Backbone interact. energy: -0.264 local terms energy: -67.655503 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -378.087438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.087438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.087438 (E_RNA) where: Base-Base interactions energy: -265.118 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.157 local terms energy: -112.812523 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -369.437985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.437985 (E_RNA) where: Base-Base interactions energy: -264.405 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.390 local terms energy: -104.643220 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -26.039 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -360.522671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.522671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.522671 (E_RNA) where: Base-Base interactions energy: -252.334 where: short stacking energy: -98.655 Base-Backbone interact. energy: -1.318 local terms energy: -106.871033 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -25.210 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -363.342535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.342535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.342535 (E_RNA) where: Base-Base interactions energy: -262.701 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.441 local terms energy: -100.200922 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -348.918271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.918271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.918271 (E_RNA) where: Base-Base interactions energy: -245.316 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.364 local terms energy: -103.238038 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -27.869 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -260.560272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.560272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.560272 (E_RNA) where: Base-Base interactions energy: -167.122 where: short stacking energy: -79.513 Base-Backbone interact. energy: -1.106 local terms energy: -92.332776 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -20.901 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -197.649368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.649368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.649368 (E_RNA) where: Base-Base interactions energy: -113.923 where: short stacking energy: -55.170 Base-Backbone interact. energy: -0.129 local terms energy: -83.598102 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -155.907847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.907847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.907847 (E_RNA) where: Base-Base interactions energy: -85.307 where: short stacking energy: -52.638 Base-Backbone interact. energy: -0.351 local terms energy: -70.250049 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -4.128 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -166.413941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.413941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.413941 (E_RNA) where: Base-Base interactions energy: -101.751 where: short stacking energy: -45.545 Base-Backbone interact. energy: -0.839 local terms energy: -63.823197 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -104.181094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.181094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.181094 (E_RNA) where: Base-Base interactions energy: -41.610 where: short stacking energy: -32.220 Base-Backbone interact. energy: -1.067 local terms energy: -61.503851 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -379.073789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.073789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.073789 (E_RNA) where: Base-Base interactions energy: -262.603 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.000 local terms energy: -116.470137 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -19.158 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: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -371.326220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.326220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.326220 (E_RNA) where: Base-Base interactions energy: -264.325 where: short stacking energy: -95.470 Base-Backbone interact. energy: -0.251 local terms energy: -106.749578 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -26.210 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -360.757404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.757404 (E_RNA) where: Base-Base interactions energy: -255.547 where: short stacking energy: -95.731 Base-Backbone interact. energy: -1.456 local terms energy: -103.753606 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -364.478458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.478458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.478458 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -101.090 Base-Backbone interact. energy: -0.183 local terms energy: -105.384083 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -359.634962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.634962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.634962 (E_RNA) where: Base-Base interactions energy: -258.572 where: short stacking energy: -96.306 Base-Backbone interact. energy: -0.470 local terms energy: -100.593470 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -261.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.285088 (E_RNA) where: Base-Base interactions energy: -167.074 where: short stacking energy: -81.147 Base-Backbone interact. energy: -0.486 local terms energy: -93.724772 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -22.898 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: 260 Temperature: 1.200000 Total energy: -215.402421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.402421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.402421 (E_RNA) where: Base-Base interactions energy: -127.670 where: short stacking energy: -60.669 Base-Backbone interact. energy: 0.740 local terms energy: -88.473094 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -185.029710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.029710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.029710 (E_RNA) where: Base-Base interactions energy: -114.213 where: short stacking energy: -46.489 Base-Backbone interact. energy: -1.705 local terms energy: -69.111576 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -195.821526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.821526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.821526 (E_RNA) where: Base-Base interactions energy: -122.875 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.136 local terms energy: -72.810767 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -9.066 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -103.610564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.610564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.610564 (E_RNA) where: Base-Base interactions energy: -40.826 where: short stacking energy: -30.349 Base-Backbone interact. energy: -0.509 local terms energy: -62.274884 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -373.916676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.916676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.916676 (E_RNA) where: Base-Base interactions energy: -273.292 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.928 local terms energy: -99.696795 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -368.501952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.501952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.501952 (E_RNA) where: Base-Base interactions energy: -270.150 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.265 local terms energy: -98.086601 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -360.490936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.490936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.490936 (E_RNA) where: Base-Base interactions energy: -255.483 where: short stacking energy: -97.534 Base-Backbone interact. energy: -0.531 local terms energy: -104.477009 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -21.956 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -351.117939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.117939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.117939 (E_RNA) where: Base-Base interactions energy: -243.721 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.887 local terms energy: -106.509703 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -337.966578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.966578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.966578 (E_RNA) where: Base-Base interactions energy: -243.994 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.475 local terms energy: -93.497451 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -252.237129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.237129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.237129 (E_RNA) where: Base-Base interactions energy: -160.587 where: short stacking energy: -81.386 Base-Backbone interact. energy: -0.212 local terms energy: -91.438076 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -209.276323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.276323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.276323 (E_RNA) where: Base-Base interactions energy: -130.019 where: short stacking energy: -64.726 Base-Backbone interact. energy: 0.097 local terms energy: -79.353600 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -208.646569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.646569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.646569 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -54.731 Base-Backbone interact. energy: -1.005 local terms energy: -79.288104 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -182.912576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.912576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.912576 (E_RNA) where: Base-Base interactions energy: -95.333 where: short stacking energy: -58.390 Base-Backbone interact. energy: -0.155 local terms energy: -87.424841 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -107.925917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.925917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.925917 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.049 local terms energy: -64.414846 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -12.747 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -373.478637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.478637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.478637 (E_RNA) where: Base-Base interactions energy: -265.776 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.232 local terms energy: -107.469963 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.304 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: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -361.823022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.823022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.823022 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -91.797 Base-Backbone interact. energy: -1.119 local terms energy: -108.761274 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -362.044986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.044986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.044986 (E_RNA) where: Base-Base interactions energy: -248.833 where: short stacking energy: -88.555 Base-Backbone interact. energy: -0.611 local terms energy: -112.600747 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -346.914828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.914828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.914828 (E_RNA) where: Base-Base interactions energy: -251.393 where: short stacking energy: -92.815 Base-Backbone interact. energy: -0.439 local terms energy: -95.083479 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -340.490488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.490488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.490488 (E_RNA) where: Base-Base interactions energy: -239.099 where: short stacking energy: -85.953 Base-Backbone interact. energy: -0.224 local terms energy: -101.167760 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -259.600333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.600333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.600333 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -84.609 Base-Backbone interact. energy: -0.051 local terms energy: -93.295805 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -233.280015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.280015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.280015 (E_RNA) where: Base-Base interactions energy: -144.769 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.117 local terms energy: -88.393922 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -193.496907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.496907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.496907 (E_RNA) where: Base-Base interactions energy: -108.138 where: short stacking energy: -49.522 Base-Backbone interact. energy: -1.182 local terms energy: -84.176931 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -170.867112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.867112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.867112 (E_RNA) where: Base-Base interactions energy: -95.575 where: short stacking energy: -44.656 Base-Backbone interact. energy: -0.335 local terms energy: -74.956248 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -102.632255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.632255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.632255 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -25.644 Base-Backbone interact. energy: -0.301 local terms energy: -67.137884 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -375.280052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.280052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.280052 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -97.052 Base-Backbone interact. energy: -0.915 local terms energy: -108.284474 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -363.741475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.741475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.741475 (E_RNA) where: Base-Base interactions energy: -259.631 where: short stacking energy: -97.145 Base-Backbone interact. energy: -1.016 local terms energy: -103.094722 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -28.562 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -367.646060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.646060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.646060 (E_RNA) where: Base-Base interactions energy: -253.313 where: short stacking energy: -96.974 Base-Backbone interact. energy: -3.163 local terms energy: -111.169693 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -357.859302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.859302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.859302 (E_RNA) where: Base-Base interactions energy: -253.711 where: short stacking energy: -100.448 Base-Backbone interact. energy: -0.515 local terms energy: -103.633351 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -14.713 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -347.284594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.284594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.284594 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -96.130 Base-Backbone interact. energy: -0.268 local terms energy: -99.946355 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -270.689464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.689464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.689464 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -80.517 Base-Backbone interact. energy: -0.089 local terms energy: -109.137339 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -259.377502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.377502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.377502 (E_RNA) where: Base-Base interactions energy: -165.640 where: short stacking energy: -75.839 Base-Backbone interact. energy: -0.821 local terms energy: -92.916391 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -16.086 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: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -197.973432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.973432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.973432 (E_RNA) where: Base-Base interactions energy: -115.844 where: short stacking energy: -44.833 Base-Backbone interact. energy: -0.502 local terms energy: -81.628144 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -194.835401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.835401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.835401 (E_RNA) where: Base-Base interactions energy: -118.264 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.235 local terms energy: -76.335533 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -110.714432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.714432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.714432 (E_RNA) where: Base-Base interactions energy: -47.721 where: short stacking energy: -39.133 Base-Backbone interact. energy: 0.884 local terms energy: -63.877929 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: 0.062 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -365.471416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.471416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.471416 (E_RNA) where: Base-Base interactions energy: -260.192 where: short stacking energy: -99.006 Base-Backbone interact. energy: -0.202 local terms energy: -105.077508 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -375.543095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.543095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.543095 (E_RNA) where: Base-Base interactions energy: -260.201 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.171 local terms energy: -115.170307 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -356.127718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.127718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.127718 (E_RNA) where: Base-Base interactions energy: -252.747 where: short stacking energy: -94.219 Base-Backbone interact. energy: -0.135 local terms energy: -103.246335 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -25.725 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -355.515974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.515974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.515974 (E_RNA) where: Base-Base interactions energy: -250.038 where: short stacking energy: -93.686 Base-Backbone interact. energy: -0.467 local terms energy: -105.011514 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -345.511060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.511060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.511060 (E_RNA) where: Base-Base interactions energy: -247.773 where: short stacking energy: -90.088 Base-Backbone interact. energy: -0.231 local terms energy: -97.506671 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -256.607032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.607032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.607032 (E_RNA) where: Base-Base interactions energy: -163.853 where: short stacking energy: -79.763 Base-Backbone interact. energy: -0.766 local terms energy: -91.988020 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -14.374 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -252.704182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.704182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.704182 (E_RNA) where: Base-Base interactions energy: -162.122 where: short stacking energy: -84.796 Base-Backbone interact. energy: -0.051 local terms energy: -90.531042 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -20.865 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -195.767471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.767471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.767471 (E_RNA) where: Base-Base interactions energy: -116.029 where: short stacking energy: -56.707 Base-Backbone interact. energy: -0.284 local terms energy: -79.454427 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -8.121 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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -204.050545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.050545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.050545 (E_RNA) where: Base-Base interactions energy: -126.024 where: short stacking energy: -50.489 Base-Backbone interact. energy: -1.435 local terms energy: -76.591770 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -104.475150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.475150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.475150 (E_RNA) where: Base-Base interactions energy: -42.846 where: short stacking energy: -32.105 Base-Backbone interact. energy: -1.412 local terms energy: -60.216876 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -363.591085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.591085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.591085 (E_RNA) where: Base-Base interactions energy: -251.641 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.843 local terms energy: -111.106996 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -27.557 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -373.704330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.704330 (E_RNA) where: Base-Base interactions energy: -266.249 where: short stacking energy: -100.755 Base-Backbone interact. energy: 0.623 local terms energy: -108.078524 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -360.172201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.172201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.172201 (E_RNA) where: Base-Base interactions energy: -258.121 where: short stacking energy: -98.434 Base-Backbone interact. energy: -0.297 local terms energy: -101.753577 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -362.459067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.459067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.459067 (E_RNA) where: Base-Base interactions energy: -264.756 where: short stacking energy: -96.022 Base-Backbone interact. energy: 0.420 local terms energy: -98.123260 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -352.345659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.345659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.345659 (E_RNA) where: Base-Base interactions energy: -250.118 where: short stacking energy: -87.776 Base-Backbone interact. energy: -1.101 local terms energy: -101.126517 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -24.274 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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -272.827061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.827061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.827061 (E_RNA) where: Base-Base interactions energy: -178.386 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.365 local terms energy: -94.075849 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -244.205103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.205103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.205103 (E_RNA) where: Base-Base interactions energy: -158.930 where: short stacking energy: -79.105 Base-Backbone interact. energy: -0.047 local terms energy: -85.228581 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -21.166 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -180.728796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.728796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.728796 (E_RNA) where: Base-Base interactions energy: -114.591 where: short stacking energy: -55.964 Base-Backbone interact. energy: -0.209 local terms energy: -65.928744 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -188.025119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.025119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.025119 (E_RNA) where: Base-Base interactions energy: -114.174 where: short stacking energy: -56.654 Base-Backbone interact. energy: -0.906 local terms energy: -72.945700 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -14.227 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -106.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.334181 (E_RNA) where: Base-Base interactions energy: -40.793 where: short stacking energy: -38.613 Base-Backbone interact. energy: 0.300 local terms energy: -65.841527 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -4.782 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -374.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.536611 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -99.488 Base-Backbone interact. energy: -1.548 local terms energy: -120.095628 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -362.133024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.133024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.133024 (E_RNA) where: Base-Base interactions energy: -241.480 where: short stacking energy: -108.263 Base-Backbone interact. energy: -0.586 local terms energy: -120.067401 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -366.097387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.097387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.097387 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.235 local terms energy: -105.155652 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -349.973821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.973821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.973821 (E_RNA) where: Base-Base interactions energy: -253.459 where: short stacking energy: -94.664 Base-Backbone interact. energy: 0.381 local terms energy: -96.895679 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -347.500894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.500894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.500894 (E_RNA) where: Base-Base interactions energy: -251.722 where: short stacking energy: -94.620 Base-Backbone interact. energy: -0.126 local terms energy: -95.653647 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -28.009 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -271.473997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.473997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.473997 (E_RNA) where: Base-Base interactions energy: -175.039 where: short stacking energy: -96.051 Base-Backbone interact. energy: -0.097 local terms energy: -96.337901 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -197.922447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.922447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.922447 (E_RNA) where: Base-Base interactions energy: -123.159 where: short stacking energy: -63.491 Base-Backbone interact. energy: -0.696 local terms energy: -74.068071 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: -14.014 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -250.501254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.501254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.501254 (E_RNA) where: Base-Base interactions energy: -166.075 where: short stacking energy: -82.437 Base-Backbone interact. energy: -0.092 local terms energy: -84.333667 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -116.811827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.811827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.811827 (E_RNA) where: Base-Base interactions energy: -44.704 where: short stacking energy: -42.900 Base-Backbone interact. energy: -0.198 local terms energy: -71.910194 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: 0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -179.934942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.934942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.934942 (E_RNA) where: Base-Base interactions energy: -114.806 where: short stacking energy: -41.483 Base-Backbone interact. energy: -0.253 local terms energy: -64.876860 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -376.702521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.702521 (E_RNA) where: Base-Base interactions energy: -262.641 where: short stacking energy: -99.984 Base-Backbone interact. energy: -0.809 local terms energy: -113.252437 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -362.586818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.586818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.586818 (E_RNA) where: Base-Base interactions energy: -260.758 where: short stacking energy: -93.030 Base-Backbone interact. energy: -0.706 local terms energy: -101.123124 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -353.714157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.714157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.714157 (E_RNA) where: Base-Base interactions energy: -242.222 where: short stacking energy: -105.906 Base-Backbone interact. energy: -0.271 local terms energy: -111.221234 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -350.088925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.088925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.088925 (E_RNA) where: Base-Base interactions energy: -246.588 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.778 local terms energy: -102.723698 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -349.711989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.711989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.711989 (E_RNA) where: Base-Base interactions energy: -250.420 where: short stacking energy: -90.343 Base-Backbone interact. energy: -0.393 local terms energy: -98.898314 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -271.850681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.850681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.850681 (E_RNA) where: Base-Base interactions energy: -173.237 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.119 local terms energy: -98.494489 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -206.773959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.773959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.773959 (E_RNA) where: Base-Base interactions energy: -124.848 where: short stacking energy: -69.403 Base-Backbone interact. energy: -0.296 local terms energy: -81.629748 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -136.563622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.563622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.563622 (E_RNA) where: Base-Base interactions energy: -72.139 where: short stacking energy: -38.015 Base-Backbone interact. energy: 2.133 local terms energy: -66.557697 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: 0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -223.806815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.806815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.806815 (E_RNA) where: Base-Base interactions energy: -151.350 where: short stacking energy: -65.348 Base-Backbone interact. energy: 0.351 local terms energy: -72.808036 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -131.564975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564975 (E_RNA) where: Base-Base interactions energy: -54.123 where: short stacking energy: -52.962 Base-Backbone interact. energy: 0.153 local terms energy: -77.595445 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -373.577660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.577660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.577660 (E_RNA) where: Base-Base interactions energy: -266.347 where: short stacking energy: -96.896 Base-Backbone interact. energy: -1.131 local terms energy: -106.099421 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -364.805165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.805165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.805165 (E_RNA) where: Base-Base interactions energy: -258.007 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.249 local terms energy: -106.548451 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -24.163 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -356.898005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.898005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.898005 (E_RNA) where: Base-Base interactions energy: -251.589 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.388 local terms energy: -104.920582 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -28.857 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: 268 Temperature: 1.050000 Total energy: -341.436155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.436155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.436155 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.271 local terms energy: -101.738928 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -345.265114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.265114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.265114 (E_RNA) where: Base-Base interactions energy: -243.718 where: short stacking energy: -89.068 Base-Backbone interact. energy: 2.170 local terms energy: -103.716981 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -254.987367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.987367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.987367 (E_RNA) where: Base-Base interactions energy: -160.548 where: short stacking energy: -78.205 Base-Backbone interact. energy: 0.208 local terms energy: -94.647321 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -209.852181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.852181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.852181 (E_RNA) where: Base-Base interactions energy: -129.811 where: short stacking energy: -59.290 Base-Backbone interact. energy: -0.787 local terms energy: -79.254393 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -116.375004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.375004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.375004 (E_RNA) where: Base-Base interactions energy: -44.678 where: short stacking energy: -28.695 Base-Backbone interact. energy: -0.087 local terms energy: -71.610157 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -231.203360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.203360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.203360 (E_RNA) where: Base-Base interactions energy: -156.822 where: short stacking energy: -60.797 Base-Backbone interact. energy: -0.376 local terms energy: -74.005901 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -109.127736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.127736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.127736 (E_RNA) where: Base-Base interactions energy: -38.167 where: short stacking energy: -28.773 Base-Backbone interact. energy: -1.064 local terms energy: -69.896696 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -1.473 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -371.393843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.393843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.393843 (E_RNA) where: Base-Base interactions energy: -263.153 where: short stacking energy: -101.123 Base-Backbone interact. energy: -1.442 local terms energy: -106.798891 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -24.782 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: 269 Temperature: 0.950000 Total energy: -365.390761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.390761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.390761 (E_RNA) where: Base-Base interactions energy: -257.700 where: short stacking energy: -95.162 Base-Backbone interact. energy: -0.811 local terms energy: -106.879480 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -357.372406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.372406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.372406 (E_RNA) where: Base-Base interactions energy: -251.712 where: short stacking energy: -106.522 Base-Backbone interact. energy: 0.689 local terms energy: -106.349389 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -360.284208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.284208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.284208 (E_RNA) where: Base-Base interactions energy: -256.185 where: short stacking energy: -92.782 Base-Backbone interact. energy: -1.096 local terms energy: -103.003868 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -341.435160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.435160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.435160 (E_RNA) where: Base-Base interactions energy: -244.838 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.848 local terms energy: -95.748672 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -11.404 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -236.963425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.963425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.963425 (E_RNA) where: Base-Base interactions energy: -145.692 where: short stacking energy: -67.608 Base-Backbone interact. energy: 0.223 local terms energy: -91.494201 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -14.094 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: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -252.260076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.260076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.260076 (E_RNA) where: Base-Base interactions energy: -162.012 where: short stacking energy: -82.455 Base-Backbone interact. energy: -0.024 local terms energy: -90.224415 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -196.873079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.873079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.873079 (E_RNA) where: Base-Base interactions energy: -133.889 where: short stacking energy: -60.609 Base-Backbone interact. energy: -0.309 local terms energy: -62.675014 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -3.278 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -115.954077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.954077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.954077 (E_RNA) where: Base-Base interactions energy: -47.953 where: short stacking energy: -45.690 Base-Backbone interact. energy: -0.210 local terms energy: -67.791328 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -8.219 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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -110.287070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.287070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.287070 (E_RNA) where: Base-Base interactions energy: -39.481 where: short stacking energy: -30.026 Base-Backbone interact. energy: 0.503 local terms energy: -71.309198 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -366.563628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.563628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.563628 (E_RNA) where: Base-Base interactions energy: -258.760 where: short stacking energy: -92.196 Base-Backbone interact. energy: -0.894 local terms energy: -106.908918 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -24.265 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -369.391509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.391509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.391509 (E_RNA) where: Base-Base interactions energy: -258.431 where: short stacking energy: -99.475 Base-Backbone interact. energy: -0.367 local terms energy: -110.593951 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -364.112518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.112518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.112518 (E_RNA) where: Base-Base interactions energy: -247.638 where: short stacking energy: -100.179 Base-Backbone interact. energy: -1.164 local terms energy: -115.309607 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -12.609 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: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -359.730663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.730663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.730663 (E_RNA) where: Base-Base interactions energy: -247.485 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.783 local terms energy: -111.462719 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -352.060008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.060008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.060008 (E_RNA) where: Base-Base interactions energy: -249.736 where: short stacking energy: -91.198 Base-Backbone interact. energy: -0.287 local terms energy: -102.036501 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -15.706 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -207.837638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.837638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.837638 (E_RNA) where: Base-Base interactions energy: -130.514 where: short stacking energy: -64.768 Base-Backbone interact. energy: -0.434 local terms energy: -76.889211 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -251.996630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.996630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.996630 (E_RNA) where: Base-Base interactions energy: -171.829 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.427 local terms energy: -79.740186 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -243.913218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.913218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.913218 (E_RNA) where: Base-Base interactions energy: -162.008 where: short stacking energy: -80.545 Base-Backbone interact. energy: 0.129 local terms energy: -82.034668 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -21.223 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: 270 Temperature: 1.300000 Total energy: -146.094155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.094155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.094155 (E_RNA) where: Base-Base interactions energy: -82.037 where: short stacking energy: -41.694 Base-Backbone interact. energy: -0.893 local terms energy: -63.164136 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -124.363318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.363318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.363318 (E_RNA) where: Base-Base interactions energy: -55.997 where: short stacking energy: -45.286 Base-Backbone interact. energy: 1.516 local terms energy: -69.882327 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -11.275 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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -361.093602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.093602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.093602 (E_RNA) where: Base-Base interactions energy: -263.364 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.687 local terms energy: -97.042301 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -368.165504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.165504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.165504 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -100.751 Base-Backbone interact. energy: -0.800 local terms energy: -109.605565 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -28.361 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: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -371.784517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.784517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.784517 (E_RNA) where: Base-Base interactions energy: -261.517 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.225 local terms energy: -110.043180 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -29.544 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -359.753963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.753963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.753963 (E_RNA) where: Base-Base interactions energy: -251.575 where: short stacking energy: -95.233 Base-Backbone interact. energy: -1.416 local terms energy: -106.762615 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -26.516 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: 271 Temperature: 1.100000 Total energy: -360.165690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.165690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.165690 (E_RNA) where: Base-Base interactions energy: -252.948 where: short stacking energy: -94.412 Base-Backbone interact. energy: -1.019 local terms energy: -106.198930 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -28.362 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -262.665539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.665539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.665539 (E_RNA) where: Base-Base interactions energy: -173.746 where: short stacking energy: -81.869 Base-Backbone interact. energy: 0.588 local terms energy: -89.507423 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -210.040509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.040509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.040509 (E_RNA) where: Base-Base interactions energy: -123.189 where: short stacking energy: -60.013 Base-Backbone interact. energy: -0.370 local terms energy: -86.481396 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -10.780 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -243.212076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.212076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.212076 (E_RNA) where: Base-Base interactions energy: -152.674 where: short stacking energy: -73.142 Base-Backbone interact. energy: -0.332 local terms energy: -90.205608 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -157.289374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.289374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.289374 (E_RNA) where: Base-Base interactions energy: -79.535 where: short stacking energy: -47.733 Base-Backbone interact. energy: -0.391 local terms energy: -77.363041 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -104.964995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.964995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.964995 (E_RNA) where: Base-Base interactions energy: -35.358 where: short stacking energy: -29.660 Base-Backbone interact. energy: -0.025 local terms energy: -69.581755 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: 4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -381.708081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.708081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.708081 (E_RNA) where: Base-Base interactions energy: -263.638 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.434 local terms energy: -117.636888 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -354.587125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.587125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.587125 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -80.673 Base-Backbone interact. energy: -0.482 local terms energy: -100.580460 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -363.147219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.147219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.147219 (E_RNA) where: Base-Base interactions energy: -254.372 where: short stacking energy: -93.701 Base-Backbone interact. energy: -1.385 local terms energy: -107.389595 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -333.694286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.694286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.694286 (E_RNA) where: Base-Base interactions energy: -227.710 where: short stacking energy: -95.965 Base-Backbone interact. energy: -0.101 local terms energy: -105.883522 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -353.577911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.577911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.577911 (E_RNA) where: Base-Base interactions energy: -253.022 where: short stacking energy: -95.567 Base-Backbone interact. energy: 1.257 local terms energy: -101.813406 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -300.022280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.022280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022280 (E_RNA) where: Base-Base interactions energy: -212.091 where: short stacking energy: -88.084 Base-Backbone interact. energy: 0.334 local terms energy: -88.265254 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -237.304205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.304205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.304205 (E_RNA) where: Base-Base interactions energy: -162.744 where: short stacking energy: -71.611 Base-Backbone interact. energy: 1.971 local terms energy: -76.531598 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -206.581055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.581055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.581055 (E_RNA) where: Base-Base interactions energy: -126.121 where: short stacking energy: -58.660 Base-Backbone interact. energy: 1.173 local terms energy: -81.633027 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -106.895892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.895892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.895892 (E_RNA) where: Base-Base interactions energy: -33.248 where: short stacking energy: -29.673 Base-Backbone interact. energy: -0.213 local terms energy: -73.435241 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -101.550925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.550925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.550925 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -24.690 Base-Backbone interact. energy: -0.155 local terms energy: -60.255414 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -375.582526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.582526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.582526 (E_RNA) where: Base-Base interactions energy: -266.184 where: short stacking energy: -92.121 Base-Backbone interact. energy: -0.501 local terms energy: -108.897187 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -367.937996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.937996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.937996 (E_RNA) where: Base-Base interactions energy: -254.788 where: short stacking energy: -103.818 Base-Backbone interact. energy: -0.997 local terms energy: -112.152320 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -26.086 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -368.613192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.613192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.613192 (E_RNA) where: Base-Base interactions energy: -257.214 where: short stacking energy: -94.967 Base-Backbone interact. energy: -0.475 local terms energy: -110.923769 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -347.707010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.707010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.707010 (E_RNA) where: Base-Base interactions energy: -250.360 where: short stacking energy: -87.612 Base-Backbone interact. energy: -1.119 local terms energy: -96.227469 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -19.993 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -341.169018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.169018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.169018 (E_RNA) where: Base-Base interactions energy: -235.477 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.348 local terms energy: -105.343701 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -245.183571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.183571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.183571 (E_RNA) where: Base-Base interactions energy: -159.150 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.262 local terms energy: -85.772259 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -279.369414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.369414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.369414 (E_RNA) where: Base-Base interactions energy: -195.043 where: short stacking energy: -78.655 Base-Backbone interact. energy: -0.295 local terms energy: -84.031841 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -127.980403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.980403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.980403 (E_RNA) where: Base-Base interactions energy: -65.445 where: short stacking energy: -48.437 Base-Backbone interact. energy: 0.303 local terms energy: -62.838868 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -1.364 tors. eta vs tors. theta energy: -8.417 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -178.800769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.800769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.800769 (E_RNA) where: Base-Base interactions energy: -109.835 where: short stacking energy: -36.834 Base-Backbone interact. energy: -0.499 local terms energy: -68.467638 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -9.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -117.955743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.955743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.955743 (E_RNA) where: Base-Base interactions energy: -58.585 where: short stacking energy: -43.594 Base-Backbone interact. energy: -0.194 local terms energy: -59.175899 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -374.489204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.489204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.489204 (E_RNA) where: Base-Base interactions energy: -268.512 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.253 local terms energy: -105.723475 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -372.997898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.997898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.997898 (E_RNA) where: Base-Base interactions energy: -258.585 where: short stacking energy: -98.809 Base-Backbone interact. energy: -0.843 local terms energy: -113.570004 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -364.242703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.242703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.242703 (E_RNA) where: Base-Base interactions energy: -271.865 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.564 local terms energy: -91.814197 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -359.609131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.609131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.609131 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -96.696 Base-Backbone interact. energy: -1.664 local terms energy: -106.970903 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -355.490355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.490355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.490355 (E_RNA) where: Base-Base interactions energy: -251.312 where: short stacking energy: -90.410 Base-Backbone interact. energy: -0.146 local terms energy: -104.032090 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -242.720578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.720578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.720578 (E_RNA) where: Base-Base interactions energy: -143.913 where: short stacking energy: -70.208 Base-Backbone interact. energy: 0.252 local terms energy: -99.060309 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.587 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -302.769860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.769860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.769860 (E_RNA) where: Base-Base interactions energy: -205.313 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.521 local terms energy: -96.935797 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -122.496954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.496954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.496954 (E_RNA) where: Base-Base interactions energy: -61.060 where: short stacking energy: -38.440 Base-Backbone interact. energy: -0.154 local terms energy: -61.282656 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -197.011228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.011228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.011228 (E_RNA) where: Base-Base interactions energy: -116.218 where: short stacking energy: -67.818 Base-Backbone interact. energy: -0.168 local terms energy: -80.625318 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -11.659 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -172.460203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.460203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.460203 (E_RNA) where: Base-Base interactions energy: -99.554 where: short stacking energy: -44.742 Base-Backbone interact. energy: -1.009 local terms energy: -71.897300 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -380.297337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.297337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.297337 (E_RNA) where: Base-Base interactions energy: -268.076 where: short stacking energy: -103.922 Base-Backbone interact. energy: -1.012 local terms energy: -111.209145 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -28.320 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -374.404142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.404142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.404142 (E_RNA) where: Base-Base interactions energy: -259.603 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.293 local terms energy: -114.507829 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -18.555 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -357.166302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.166302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.166302 (E_RNA) where: Base-Base interactions energy: -256.472 where: short stacking energy: -94.092 Base-Backbone interact. energy: -0.490 local terms energy: -100.204426 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -27.606 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: 275 Temperature: 1.050000 Total energy: -362.147352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.147352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.147352 (E_RNA) where: Base-Base interactions energy: -249.339 where: short stacking energy: -97.738 Base-Backbone interact. energy: -0.303 local terms energy: -112.505260 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -335.393722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.393722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.393722 (E_RNA) where: Base-Base interactions energy: -240.281 where: short stacking energy: -82.538 Base-Backbone interact. energy: -0.953 local terms energy: -94.159622 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -303.640030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.640030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.640030 (E_RNA) where: Base-Base interactions energy: -200.672 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.134 local terms energy: -102.833166 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -254.178664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.178664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.178664 (E_RNA) where: Base-Base interactions energy: -172.861 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.711 local terms energy: -80.607499 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -199.087597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.087597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.087597 (E_RNA) where: Base-Base interactions energy: -124.475 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.387 local terms energy: -74.225464 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -116.234956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.234956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.234956 (E_RNA) where: Base-Base interactions energy: -46.374 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.621 local terms energy: -69.239386 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -108.089024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.089024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.089024 (E_RNA) where: Base-Base interactions energy: -45.956 where: short stacking energy: -33.858 Base-Backbone interact. energy: 1.727 local terms energy: -63.860756 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -371.848425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.848425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.848425 (E_RNA) where: Base-Base interactions energy: -270.547 where: short stacking energy: -101.938 Base-Backbone interact. energy: -1.622 local terms energy: -99.680077 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -25.214 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -380.023072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.023072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.023072 (E_RNA) where: Base-Base interactions energy: -268.094 where: short stacking energy: -98.749 Base-Backbone interact. energy: -0.735 local terms energy: -111.193933 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -29.794 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -361.539892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.539892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.539892 (E_RNA) where: Base-Base interactions energy: -258.072 where: short stacking energy: -100.904 Base-Backbone interact. energy: -0.986 local terms energy: -102.481843 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -353.375323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.375323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375323 (E_RNA) where: Base-Base interactions energy: -252.724 where: short stacking energy: -100.594 Base-Backbone interact. energy: -0.159 local terms energy: -100.492929 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -341.904074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.904074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.904074 (E_RNA) where: Base-Base interactions energy: -250.852 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.343 local terms energy: -90.708339 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -24.234 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -301.601895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.601895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.601895 (E_RNA) where: Base-Base interactions energy: -198.145 where: short stacking energy: -81.556 Base-Backbone interact. energy: 0.088 local terms energy: -103.545061 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -276.654315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.654315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.654315 (E_RNA) where: Base-Base interactions energy: -180.189 where: short stacking energy: -74.175 Base-Backbone interact. energy: -0.430 local terms energy: -96.035576 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -17.104 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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -181.241231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.241231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.241231 (E_RNA) where: Base-Base interactions energy: -111.113 where: short stacking energy: -66.707 Base-Backbone interact. energy: -0.638 local terms energy: -69.490214 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -8.118 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -118.607871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.607871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.607871 (E_RNA) where: Base-Base interactions energy: -53.918 where: short stacking energy: -28.290 Base-Backbone interact. energy: -0.301 local terms energy: -64.389075 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -104.035315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.035315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.035315 (E_RNA) where: Base-Base interactions energy: -33.079 where: short stacking energy: -31.130 Base-Backbone interact. energy: 0.621 local terms energy: -71.577529 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -373.206592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.206592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.206592 (E_RNA) where: Base-Base interactions energy: -266.323 where: short stacking energy: -104.769 Base-Backbone interact. energy: -0.750 local terms energy: -106.134402 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -368.171028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.171028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.171028 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.354 local terms energy: -106.407523 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -19.562 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -368.214222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.214222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.214222 (E_RNA) where: Base-Base interactions energy: -258.185 where: short stacking energy: -91.632 Base-Backbone interact. energy: -0.266 local terms energy: -109.763337 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -355.550870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.550870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.550870 (E_RNA) where: Base-Base interactions energy: -255.762 where: short stacking energy: -97.124 Base-Backbone interact. energy: -0.255 local terms energy: -99.533742 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -343.846024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.846024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.846024 (E_RNA) where: Base-Base interactions energy: -255.508 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.780 local terms energy: -87.557473 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -303.138190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.138190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.138190 (E_RNA) where: Base-Base interactions energy: -206.672 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.116 local terms energy: -96.350266 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -281.961057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.961057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.961057 (E_RNA) where: Base-Base interactions energy: -195.387 where: short stacking energy: -85.511 Base-Backbone interact. energy: -0.862 local terms energy: -85.712736 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -22.162 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -194.048422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.048422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.048422 (E_RNA) where: Base-Base interactions energy: -111.990 where: short stacking energy: -57.498 Base-Backbone interact. energy: -1.161 local terms energy: -80.898008 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -9.127 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -126.607003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.607003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.607003 (E_RNA) where: Base-Base interactions energy: -41.582 where: short stacking energy: -41.582 Base-Backbone interact. energy: -0.272 local terms energy: -84.753227 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -4.125 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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -105.063363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.063363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.063363 (E_RNA) where: Base-Base interactions energy: -42.519 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.080 local terms energy: -62.464506 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: 0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -370.104406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.104406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.104406 (E_RNA) where: Base-Base interactions energy: -259.693 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.193 local terms energy: -110.218318 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -363.409678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.409678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.409678 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -98.076 Base-Backbone interact. energy: -0.480 local terms energy: -103.331806 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -368.163570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.163570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.163570 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -100.960 Base-Backbone interact. energy: -0.835 local terms energy: -111.168422 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -349.410615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.410615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.410615 (E_RNA) where: Base-Base interactions energy: -254.744 where: short stacking energy: -88.680 Base-Backbone interact. energy: -0.505 local terms energy: -94.160997 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -20.540 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: 278 Temperature: 1.100000 Total energy: -346.727768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.727768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.727768 (E_RNA) where: Base-Base interactions energy: -240.414 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.255 local terms energy: -106.058681 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -288.234040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.234040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.234040 (E_RNA) where: Base-Base interactions energy: -199.352 where: short stacking energy: -85.435 Base-Backbone interact. energy: -0.214 local terms energy: -88.667296 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -297.051065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.051065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.051065 (E_RNA) where: Base-Base interactions energy: -206.388 where: short stacking energy: -94.366 Base-Backbone interact. energy: -1.247 local terms energy: -89.416191 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -202.639302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.639302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.639302 (E_RNA) where: Base-Base interactions energy: -128.715 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.709 local terms energy: -73.215097 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -126.601265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.601265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.601265 (E_RNA) where: Base-Base interactions energy: -54.574 where: short stacking energy: -37.611 Base-Backbone interact. energy: -0.147 local terms energy: -71.880729 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -128.121187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.121187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.121187 (E_RNA) where: Base-Base interactions energy: -55.188 where: short stacking energy: -55.388 Base-Backbone interact. energy: -0.271 local terms energy: -72.662210 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -7.442 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -369.840667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.840667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.840667 (E_RNA) where: Base-Base interactions energy: -264.544 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.179 local terms energy: -105.117346 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -23.770 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -373.289435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.289435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.289435 (E_RNA) where: Base-Base interactions energy: -258.137 where: short stacking energy: -92.818 Base-Backbone interact. energy: -0.962 local terms energy: -114.190482 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -365.812919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.812919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.812919 (E_RNA) where: Base-Base interactions energy: -254.156 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.726 local terms energy: -110.930540 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -357.234560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.234560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.234560 (E_RNA) where: Base-Base interactions energy: -250.165 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.141 local terms energy: -106.928488 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -355.784125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.784125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.784125 (E_RNA) where: Base-Base interactions energy: -247.190 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.250 local terms energy: -108.343894 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -26.049 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -286.752653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.752653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.752653 (E_RNA) where: Base-Base interactions energy: -191.871 where: short stacking energy: -79.173 Base-Backbone interact. energy: -0.046 local terms energy: -94.835428 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -300.370372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.370372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.370372 (E_RNA) where: Base-Base interactions energy: -211.999 where: short stacking energy: -85.893 Base-Backbone interact. energy: 0.381 local terms energy: -88.752375 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -21.792 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -170.117855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.117855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.117855 (E_RNA) where: Base-Base interactions energy: -94.990 where: short stacking energy: -52.482 Base-Backbone interact. energy: -0.493 local terms energy: -74.634872 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -8.691 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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -135.823349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.823349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.823349 (E_RNA) where: Base-Base interactions energy: -70.898 where: short stacking energy: -47.005 Base-Backbone interact. energy: 1.914 local terms energy: -66.840140 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -104.398464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.398464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.398464 (E_RNA) where: Base-Base interactions energy: -31.304 where: short stacking energy: -29.436 Base-Backbone interact. energy: -0.080 local terms energy: -73.014269 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: 0.171 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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -366.021266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.021266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.021266 (E_RNA) where: Base-Base interactions energy: -263.371 where: short stacking energy: -104.481 Base-Backbone interact. energy: -0.485 local terms energy: -102.165149 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -26.533 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -362.038012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.038012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.038012 (E_RNA) where: Base-Base interactions energy: -262.548 where: short stacking energy: -99.350 Base-Backbone interact. energy: -0.214 local terms energy: -99.276108 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -25.733 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: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -359.947963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.947963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.947963 (E_RNA) where: Base-Base interactions energy: -256.626 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.264 local terms energy: -103.058324 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -353.475113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.475113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.475113 (E_RNA) where: Base-Base interactions energy: -251.958 where: short stacking energy: -92.876 Base-Backbone interact. energy: -0.217 local terms energy: -101.300354 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -305.252764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.252764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.252764 (E_RNA) where: Base-Base interactions energy: -200.352 where: short stacking energy: -93.800 Base-Backbone interact. energy: 0.630 local terms energy: -105.530513 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -28.254 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -346.437801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.437801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.437801 (E_RNA) where: Base-Base interactions energy: -238.192 where: short stacking energy: -89.987 Base-Backbone interact. energy: -1.099 local terms energy: -107.147765 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -24.668 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -291.260059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.260059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.260059 (E_RNA) where: Base-Base interactions energy: -192.002 where: short stacking energy: -84.173 Base-Backbone interact. energy: -0.092 local terms energy: -99.165506 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -19.243 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: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -188.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.375998 (E_RNA) where: Base-Base interactions energy: -120.206 where: short stacking energy: -45.621 Base-Backbone interact. energy: 0.504 local terms energy: -68.673588 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -9.339 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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -109.679216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.679216 (E_RNA) where: Base-Base interactions energy: -45.871 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.331 local terms energy: -63.477245 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: 2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -114.452384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.452384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.452384 (E_RNA) where: Base-Base interactions energy: -47.578 where: short stacking energy: -40.957 Base-Backbone interact. energy: -0.761 local terms energy: -66.112810 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -5.480 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: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -377.309371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.309371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.309371 (E_RNA) where: Base-Base interactions energy: -266.576 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.733 local terms energy: -110.000533 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -369.308318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.308318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.308318 (E_RNA) where: Base-Base interactions energy: -262.179 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.791 local terms energy: -106.338542 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -362.254607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.254607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.254607 (E_RNA) where: Base-Base interactions energy: -254.209 where: short stacking energy: -89.824 Base-Backbone interact. energy: -0.196 local terms energy: -107.848894 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -22.576 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -358.615728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.615728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.615728 (E_RNA) where: Base-Base interactions energy: -249.180 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.643 local terms energy: -108.792222 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -306.583248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.583248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.583248 (E_RNA) where: Base-Base interactions energy: -209.719 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.886 local terms energy: -95.978461 where: bonds (distance) C4'-P energy: -10.125 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -342.765511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.765511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.765511 (E_RNA) where: Base-Base interactions energy: -246.305 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.460 local terms energy: -96.000086 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -21.271 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -280.273463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.273463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.273463 (E_RNA) where: Base-Base interactions energy: -192.653 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.308 local terms energy: -87.311598 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -211.059383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.059383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.059383 (E_RNA) where: Base-Base interactions energy: -129.329 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.097 local terms energy: -81.634114 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -139.997726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.997726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.997726 (E_RNA) where: Base-Base interactions energy: -82.777 where: short stacking energy: -47.290 Base-Backbone interact. energy: 1.081 local terms energy: -58.302193 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -108.250918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.250918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.250918 (E_RNA) where: Base-Base interactions energy: -54.480 where: short stacking energy: -31.110 Base-Backbone interact. energy: 0.007 local terms energy: -53.777681 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -378.871895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.871895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.871895 (E_RNA) where: Base-Base interactions energy: -275.561 where: short stacking energy: -100.434 Base-Backbone interact. energy: -0.291 local terms energy: -103.020411 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -365.829420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.829420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.829420 (E_RNA) where: Base-Base interactions energy: -252.338 where: short stacking energy: -91.681 Base-Backbone interact. energy: -0.867 local terms energy: -112.623992 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -27.705 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -372.714894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.714894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.714894 (E_RNA) where: Base-Base interactions energy: -264.925 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.235 local terms energy: -107.554535 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -28.597 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -357.923271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.923271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.923271 (E_RNA) where: Base-Base interactions energy: -257.890 where: short stacking energy: -97.456 Base-Backbone interact. energy: -0.558 local terms energy: -99.475544 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -340.246952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.246952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246952 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -92.291 Base-Backbone interact. energy: -0.452 local terms energy: -94.111855 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -304.527173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.527173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.527173 (E_RNA) where: Base-Base interactions energy: -207.862 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.204 local terms energy: -96.461277 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -292.972218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.972218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.972218 (E_RNA) where: Base-Base interactions energy: -201.020 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.136 local terms energy: -91.815854 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -175.484267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.484267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.484267 (E_RNA) where: Base-Base interactions energy: -97.512 where: short stacking energy: -50.056 Base-Backbone interact. energy: -1.067 local terms energy: -76.905396 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -143.788610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.788610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.788610 (E_RNA) where: Base-Base interactions energy: -77.780 where: short stacking energy: -44.566 Base-Backbone interact. energy: 0.320 local terms energy: -66.328691 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -136.210928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.210928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.210928 (E_RNA) where: Base-Base interactions energy: -78.298 where: short stacking energy: -44.308 Base-Backbone interact. energy: 4.676 local terms energy: -62.589017 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -369.644696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.644696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.644696 (E_RNA) where: Base-Base interactions energy: -266.246 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.306 local terms energy: -103.092332 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -365.907093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.907093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.907093 (E_RNA) where: Base-Base interactions energy: -254.344 where: short stacking energy: -96.305 Base-Backbone interact. energy: -1.166 local terms energy: -110.397164 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -365.071257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.071257 (E_RNA) where: Base-Base interactions energy: -257.275 where: short stacking energy: -102.816 Base-Backbone interact. energy: 0.461 local terms energy: -108.257093 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -26.719 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -354.632834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.632834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.632834 (E_RNA) where: Base-Base interactions energy: -248.366 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.132 local terms energy: -106.134412 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -23.633 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -360.473227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.473227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.473227 (E_RNA) where: Base-Base interactions energy: -246.702 where: short stacking energy: -96.273 Base-Backbone interact. energy: -0.169 local terms energy: -113.602273 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -309.145572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.145572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.145572 (E_RNA) where: Base-Base interactions energy: -203.319 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.567 local terms energy: -105.259120 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -268.096063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.096063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.096063 (E_RNA) where: Base-Base interactions energy: -182.759 where: short stacking energy: -69.812 Base-Backbone interact. energy: -0.191 local terms energy: -85.146723 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -19.825 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -183.707976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.707976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.707976 (E_RNA) where: Base-Base interactions energy: -106.832 where: short stacking energy: -50.830 Base-Backbone interact. energy: -0.328 local terms energy: -76.547804 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -188.039365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.039365 (E_RNA) where: Base-Base interactions energy: -115.550 where: short stacking energy: -44.473 Base-Backbone interact. energy: -0.135 local terms energy: -72.353866 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -113.156425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.156425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.156425 (E_RNA) where: Base-Base interactions energy: -40.329 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.242 local terms energy: -72.585525 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -371.556505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.556505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.556505 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -93.725 Base-Backbone interact. energy: -0.140 local terms energy: -111.330904 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -365.606802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.606802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.606802 (E_RNA) where: Base-Base interactions energy: -253.698 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.271 local terms energy: -111.638706 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -361.389173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.389173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.389173 (E_RNA) where: Base-Base interactions energy: -262.239 where: short stacking energy: -94.533 Base-Backbone interact. energy: 0.461 local terms energy: -99.610918 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -349.284290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.284290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.284290 (E_RNA) where: Base-Base interactions energy: -252.152 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.400 local terms energy: -96.731581 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -304.224682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.224682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.224682 (E_RNA) where: Base-Base interactions energy: -201.941 where: short stacking energy: -88.258 Base-Backbone interact. energy: -0.029 local terms energy: -102.254777 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -12.159 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: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -347.230861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.230861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.230861 (E_RNA) where: Base-Base interactions energy: -247.993 where: short stacking energy: -97.761 Base-Backbone interact. energy: -0.258 local terms energy: -98.979539 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -299.580857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.580857 (E_RNA) where: Base-Base interactions energy: -205.515 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.102 local terms energy: -93.963418 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -204.526917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.526917 (E_RNA) where: Base-Base interactions energy: -126.191 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.254 local terms energy: -78.082560 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -189.498476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.498476 (E_RNA) where: Base-Base interactions energy: -107.554 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.072 local terms energy: -81.872926 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -100.581961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.581961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.581961 (E_RNA) where: Base-Base interactions energy: -54.842 where: short stacking energy: -48.997 Base-Backbone interact. energy: -0.337 local terms energy: -45.402430 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -4.903 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -374.968155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.968155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.968155 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -99.960 Base-Backbone interact. energy: -0.579 local terms energy: -105.832911 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -367.669339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.669339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.669339 (E_RNA) where: Base-Base interactions energy: -250.983 where: short stacking energy: -97.982 Base-Backbone interact. energy: -0.848 local terms energy: -115.837784 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -364.350438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.350438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.350438 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -96.445 Base-Backbone interact. energy: -3.297 local terms energy: -106.547840 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -29.103 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -355.573031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.573031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.573031 (E_RNA) where: Base-Base interactions energy: -252.744 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.228 local terms energy: -102.600926 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -24.304 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -305.328270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.328270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.328270 (E_RNA) where: Base-Base interactions energy: -200.187 where: short stacking energy: -82.058 Base-Backbone interact. energy: -0.213 local terms energy: -104.927800 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -23.060 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -358.627656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.627656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.627656 (E_RNA) where: Base-Base interactions energy: -245.258 where: short stacking energy: -94.294 Base-Backbone interact. energy: -0.792 local terms energy: -112.578182 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -311.806892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.806892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.806892 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -87.605 Base-Backbone interact. energy: -0.695 local terms energy: -99.460255 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -176.216315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.216315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.216315 (E_RNA) where: Base-Base interactions energy: -101.738 where: short stacking energy: -55.323 Base-Backbone interact. energy: 0.433 local terms energy: -74.911291 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -209.564682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.564682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.564682 (E_RNA) where: Base-Base interactions energy: -135.200 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.044 local terms energy: -74.320999 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -110.201606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.201606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.201606 (E_RNA) where: Base-Base interactions energy: -50.185 where: short stacking energy: -29.032 Base-Backbone interact. energy: -0.241 local terms energy: -59.775602 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -387.624074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.624074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.624074 (E_RNA) where: Base-Base interactions energy: -281.030 where: short stacking energy: -103.018 Base-Backbone interact. energy: -0.403 local terms energy: -106.191418 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -362.536861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.536861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.536861 (E_RNA) where: Base-Base interactions energy: -253.634 where: short stacking energy: -97.987 Base-Backbone interact. energy: -0.852 local terms energy: -108.049961 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -369.964554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.964554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.964554 (E_RNA) where: Base-Base interactions energy: -257.779 where: short stacking energy: -101.644 Base-Backbone interact. energy: 0.581 local terms energy: -112.766262 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -26.065 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: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -348.134454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.134454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.134454 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.473 local terms energy: -97.505375 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -342.168638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.168638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.168638 (E_RNA) where: Base-Base interactions energy: -254.441 where: short stacking energy: -89.702 Base-Backbone interact. energy: -0.445 local terms energy: -87.282892 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -19.971 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: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -292.832628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.832628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.832628 (E_RNA) where: Base-Base interactions energy: -192.462 where: short stacking energy: -86.376 Base-Backbone interact. energy: -1.839 local terms energy: -98.530796 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -294.547962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.547962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.547962 (E_RNA) where: Base-Base interactions energy: -199.350 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.064 local terms energy: -95.134129 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -176.621022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.621022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.621022 (E_RNA) where: Base-Base interactions energy: -103.354 where: short stacking energy: -50.343 Base-Backbone interact. energy: 0.730 local terms energy: -73.996828 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: 0.145 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -215.518491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.518491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.518491 (E_RNA) where: Base-Base interactions energy: -146.740 where: short stacking energy: -59.327 Base-Backbone interact. energy: -0.942 local terms energy: -67.836215 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -10.261 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: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -113.398431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.398431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.398431 (E_RNA) where: Base-Base interactions energy: -47.281 where: short stacking energy: -35.213 Base-Backbone interact. energy: 0.829 local terms energy: -66.947144 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -370.273152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.273152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.273152 (E_RNA) where: Base-Base interactions energy: -272.833 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.965 local terms energy: -96.474592 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -367.614557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.614557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.614557 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.265 local terms energy: -113.720049 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -360.689200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.689200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.689200 (E_RNA) where: Base-Base interactions energy: -258.625 where: short stacking energy: -96.596 Base-Backbone interact. energy: -2.092 local terms energy: -99.972777 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -353.682773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.682773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.682773 (E_RNA) where: Base-Base interactions energy: -255.764 where: short stacking energy: -99.932 Base-Backbone interact. energy: -0.214 local terms energy: -97.704707 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -9.837 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -347.751349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.751349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.751349 (E_RNA) where: Base-Base interactions energy: -244.025 where: short stacking energy: -96.640 Base-Backbone interact. energy: -0.173 local terms energy: -103.552977 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -309.378027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.378027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.378027 (E_RNA) where: Base-Base interactions energy: -220.657 where: short stacking energy: -87.041 Base-Backbone interact. energy: -0.239 local terms energy: -88.482193 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -284.507919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.507919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.507919 (E_RNA) where: Base-Base interactions energy: -190.910 where: short stacking energy: -80.906 Base-Backbone interact. energy: -1.167 local terms energy: -92.430979 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -214.900357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.900357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.900357 (E_RNA) where: Base-Base interactions energy: -133.988 where: short stacking energy: -70.509 Base-Backbone interact. energy: -0.238 local terms energy: -80.674294 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -167.384255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.384255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.384255 (E_RNA) where: Base-Base interactions energy: -93.384 where: short stacking energy: -44.243 Base-Backbone interact. energy: 0.204 local terms energy: -74.204564 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -120.528168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.528168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.528168 (E_RNA) where: Base-Base interactions energy: -56.362 where: short stacking energy: -40.948 Base-Backbone interact. energy: -0.130 local terms energy: -64.036439 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -370.436089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.436089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.436089 (E_RNA) where: Base-Base interactions energy: -262.280 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.781 local terms energy: -107.375611 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -15.133 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -365.147233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.147233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.147233 (E_RNA) where: Base-Base interactions energy: -257.195 where: short stacking energy: -92.417 Base-Backbone interact. energy: -0.801 local terms energy: -107.151680 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -26.509 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -363.421703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.421703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.421703 (E_RNA) where: Base-Base interactions energy: -259.017 where: short stacking energy: -100.472 Base-Backbone interact. energy: -1.459 local terms energy: -102.945316 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -345.255307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.255307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.255307 (E_RNA) where: Base-Base interactions energy: -249.414 where: short stacking energy: -91.838 Base-Backbone interact. energy: -0.299 local terms energy: -95.542596 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -341.321365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.321365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.321365 (E_RNA) where: Base-Base interactions energy: -238.587 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.412 local terms energy: -102.322368 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -323.863226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.863226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.863226 (E_RNA) where: Base-Base interactions energy: -228.030 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.468 local terms energy: -95.365127 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -19.913 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -279.456960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.456960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.456960 (E_RNA) where: Base-Base interactions energy: -182.029 where: short stacking energy: -76.141 Base-Backbone interact. energy: 0.591 local terms energy: -98.018632 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -233.217336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.217336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.217336 (E_RNA) where: Base-Base interactions energy: -156.038 where: short stacking energy: -78.578 Base-Backbone interact. energy: -0.046 local terms energy: -77.133458 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -127.112579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.112579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.112579 (E_RNA) where: Base-Base interactions energy: -43.422 where: short stacking energy: -44.422 Base-Backbone interact. energy: -0.359 local terms energy: -83.330772 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -177.330056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.330056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.330056 (E_RNA) where: Base-Base interactions energy: -117.602 where: short stacking energy: -53.100 Base-Backbone interact. energy: -0.487 local terms energy: -59.241552 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -372.675844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.675844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.675844 (E_RNA) where: Base-Base interactions energy: -265.859 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.871 local terms energy: -105.945212 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -364.706865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.706865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.706865 (E_RNA) where: Base-Base interactions energy: -252.890 where: short stacking energy: -93.146 Base-Backbone interact. energy: -1.299 local terms energy: -110.517922 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -358.526390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.526390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.526390 (E_RNA) where: Base-Base interactions energy: -254.162 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.405 local terms energy: -103.959507 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -24.147 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -346.682800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.682800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.682800 (E_RNA) where: Base-Base interactions energy: -245.884 where: short stacking energy: -93.309 Base-Backbone interact. energy: -0.356 local terms energy: -100.443159 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -22.741 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -339.837489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.837489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.837489 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -86.156 Base-Backbone interact. energy: -0.609 local terms energy: -94.837047 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -327.429394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.429394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.429394 (E_RNA) where: Base-Base interactions energy: -226.895 where: short stacking energy: -84.877 Base-Backbone interact. energy: -0.344 local terms energy: -100.190472 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -20.463 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -296.620984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.620984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.620984 (E_RNA) where: Base-Base interactions energy: -201.792 where: short stacking energy: -92.264 Base-Backbone interact. energy: 2.808 local terms energy: -97.637605 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -27.166 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -136.266986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.266986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.266986 (E_RNA) where: Base-Base interactions energy: -64.482 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.041 local terms energy: -71.743630 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -10.779 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -228.859261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.859261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.859261 (E_RNA) where: Base-Base interactions energy: -143.807 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.617 local terms energy: -84.436139 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -15.392 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -114.711192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.711192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.711192 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -44.332 Base-Backbone interact. energy: -0.379 local terms energy: -67.469584 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -370.029903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.029903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.029903 (E_RNA) where: Base-Base interactions energy: -254.692 where: short stacking energy: -98.058 Base-Backbone interact. energy: -1.329 local terms energy: -114.008712 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -24.862 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -369.341531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.341531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.341531 (E_RNA) where: Base-Base interactions energy: -264.414 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.898 local terms energy: -104.029841 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -360.810136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.810136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.810136 (E_RNA) where: Base-Base interactions energy: -247.529 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.212 local terms energy: -113.069164 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -346.151110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.151110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.151110 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -86.815 Base-Backbone interact. energy: -0.296 local terms energy: -106.769233 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -20.913 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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -345.952815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.952815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.952815 (E_RNA) where: Base-Base interactions energy: -242.428 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.450 local terms energy: -103.074703 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -311.719296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.719296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.719296 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.408 local terms energy: -94.864691 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -21.387 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -298.588806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.588806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.588806 (E_RNA) where: Base-Base interactions energy: -193.328 where: short stacking energy: -86.668 Base-Backbone interact. energy: -0.366 local terms energy: -104.894526 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -142.978051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.978051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.978051 (E_RNA) where: Base-Base interactions energy: -67.785 where: short stacking energy: -41.764 Base-Backbone interact. energy: -0.625 local terms energy: -74.567983 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -173.741706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.741706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.741706 (E_RNA) where: Base-Base interactions energy: -92.789 where: short stacking energy: -48.438 Base-Backbone interact. energy: -0.175 local terms energy: -80.777713 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -118.678218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.678218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.678218 (E_RNA) where: Base-Base interactions energy: -43.541 where: short stacking energy: -43.541 Base-Backbone interact. energy: -0.012 local terms energy: -75.124606 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -10.891 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: 291 Temperature: 0.900000 Total energy: -374.563832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.563832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.563832 (E_RNA) where: Base-Base interactions energy: -260.551 where: short stacking energy: -101.762 Base-Backbone interact. energy: -0.247 local terms energy: -113.766604 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -359.746711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.746711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.746711 (E_RNA) where: Base-Base interactions energy: -250.970 where: short stacking energy: -97.708 Base-Backbone interact. energy: 0.624 local terms energy: -109.399955 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -362.870279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.870279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.870279 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -98.129 Base-Backbone interact. energy: -0.399 local terms energy: -101.912352 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -29.202 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -347.269088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.269088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.269088 (E_RNA) where: Base-Base interactions energy: -243.883 where: short stacking energy: -96.149 Base-Backbone interact. energy: 1.062 local terms energy: -104.448267 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -349.084922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.084922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.084922 (E_RNA) where: Base-Base interactions energy: -255.612 where: short stacking energy: -91.846 Base-Backbone interact. energy: -0.139 local terms energy: -93.334752 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -23.066 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: 291 Temperature: 1.150000 Total energy: -309.176504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.176504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.176504 (E_RNA) where: Base-Base interactions energy: -223.530 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.119 local terms energy: -85.527389 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -277.691052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.691052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.691052 (E_RNA) where: Base-Base interactions energy: -187.547 where: short stacking energy: -79.164 Base-Backbone interact. energy: -1.193 local terms energy: -88.950612 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -160.604930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.604930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.604930 (E_RNA) where: Base-Base interactions energy: -90.494 where: short stacking energy: -47.007 Base-Backbone interact. energy: 0.784 local terms energy: -70.894679 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -117.589122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.589122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.589122 (E_RNA) where: Base-Base interactions energy: -41.153 where: short stacking energy: -34.009 Base-Backbone interact. energy: -0.275 local terms energy: -76.161949 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -114.267664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.267664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.267664 (E_RNA) where: Base-Base interactions energy: -42.525 where: short stacking energy: -38.469 Base-Backbone interact. energy: 1.107 local terms energy: -72.849230 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -11.061 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -369.464207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.464207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.464207 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.203 local terms energy: -108.153503 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -360.035501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.035501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.035501 (E_RNA) where: Base-Base interactions energy: -257.917 where: short stacking energy: -97.262 Base-Backbone interact. energy: -1.003 local terms energy: -101.115563 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -362.934143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.934143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.934143 (E_RNA) where: Base-Base interactions energy: -255.994 where: short stacking energy: -97.893 Base-Backbone interact. energy: -0.356 local terms energy: -106.583646 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -333.285183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.285183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.285183 (E_RNA) where: Base-Base interactions energy: -222.751 where: short stacking energy: -90.507 Base-Backbone interact. energy: -0.074 local terms energy: -110.460282 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -26.784 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -350.544742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.544742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.544742 (E_RNA) where: Base-Base interactions energy: -250.673 where: short stacking energy: -94.735 Base-Backbone interact. energy: -1.232 local terms energy: -98.639582 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -24.147 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: 292 Temperature: 1.150000 Total energy: -315.552523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.552523 (E_RNA) where: Base-Base interactions energy: -228.343 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.230 local terms energy: -86.978900 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -290.406302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.406302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.406302 (E_RNA) where: Base-Base interactions energy: -195.439 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.165 local terms energy: -94.801432 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -26.346 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -220.094364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.094364 (E_RNA) where: Base-Base interactions energy: -144.911 where: short stacking energy: -85.296 Base-Backbone interact. energy: 2.685 local terms energy: -77.868873 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -15.402 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: 292 Temperature: 1.300000 Total energy: -128.475528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.475528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.475528 (E_RNA) where: Base-Base interactions energy: -47.300 where: short stacking energy: -46.624 Base-Backbone interact. energy: -1.455 local terms energy: -79.720768 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -9.949 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -124.313389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.313389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.313389 (E_RNA) where: Base-Base interactions energy: -61.759 where: short stacking energy: -30.619 Base-Backbone interact. energy: 4.297 local terms energy: -66.851213 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -3.429 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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -374.049518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.049518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.049518 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.117 local terms energy: -116.813967 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -365.672774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.672774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.672774 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.261 local terms energy: -110.458663 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -356.810340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.810340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.810340 (E_RNA) where: Base-Base interactions energy: -249.980 where: short stacking energy: -97.897 Base-Backbone interact. energy: -0.949 local terms energy: -105.880708 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -23.198 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -357.155518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.155518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.155518 (E_RNA) where: Base-Base interactions energy: -257.280 where: short stacking energy: -97.980 Base-Backbone interact. energy: -0.486 local terms energy: -99.389344 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -351.797849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.797849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.797849 (E_RNA) where: Base-Base interactions energy: -249.477 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.867 local terms energy: -101.453935 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -23.850 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -316.657827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.657827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.657827 (E_RNA) where: Base-Base interactions energy: -215.408 where: short stacking energy: -82.541 Base-Backbone interact. energy: 0.045 local terms energy: -101.294230 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -288.863763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.863763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.863763 (E_RNA) where: Base-Base interactions energy: -198.779 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.547 local terms energy: -89.537526 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -253.173192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.173192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.173192 (E_RNA) where: Base-Base interactions energy: -164.201 where: short stacking energy: -71.398 Base-Backbone interact. energy: -0.400 local terms energy: -88.572956 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -11.972 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -122.937187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.937187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.937187 (E_RNA) where: Base-Base interactions energy: -59.087 where: short stacking energy: -41.824 Base-Backbone interact. energy: -0.256 local terms energy: -63.593888 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -111.432722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.432722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.432722 (E_RNA) where: Base-Base interactions energy: -38.392 where: short stacking energy: -38.392 Base-Backbone interact. energy: 4.128 local terms energy: -77.168505 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -369.600142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.600142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.600142 (E_RNA) where: Base-Base interactions energy: -258.697 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.447 local terms energy: -110.457087 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -372.367497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.367497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.367497 (E_RNA) where: Base-Base interactions energy: -264.938 where: short stacking energy: -103.579 Base-Backbone interact. energy: -1.244 local terms energy: -106.185393 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -28.747 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: 294 Temperature: 1.000000 Total energy: -360.683759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.683759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.683759 (E_RNA) where: Base-Base interactions energy: -250.872 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.287 local terms energy: -109.524329 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -350.438008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.438008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.438008 (E_RNA) where: Base-Base interactions energy: -252.142 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.227 local terms energy: -98.069049 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -23.873 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -342.127077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.127077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.127077 (E_RNA) where: Base-Base interactions energy: -249.537 where: short stacking energy: -95.723 Base-Backbone interact. energy: -0.918 local terms energy: -91.672297 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -322.892680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.892680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.892680 (E_RNA) where: Base-Base interactions energy: -228.761 where: short stacking energy: -90.498 Base-Backbone interact. energy: -0.192 local terms energy: -93.939896 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -283.640768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.640768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.640768 (E_RNA) where: Base-Base interactions energy: -194.194 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.746 local terms energy: -88.700515 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -11.457 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -255.837792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.837792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.837792 (E_RNA) where: Base-Base interactions energy: -163.843 where: short stacking energy: -77.543 Base-Backbone interact. energy: -0.885 local terms energy: -91.110363 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -117.786075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.786075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.786075 (E_RNA) where: Base-Base interactions energy: -50.732 where: short stacking energy: -47.766 Base-Backbone interact. energy: -0.027 local terms energy: -67.027142 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -110.267718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.267718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.267718 (E_RNA) where: Base-Base interactions energy: -52.696 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.258 local terms energy: -57.313470 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: 3.583 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: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -372.292067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.292067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.292067 (E_RNA) where: Base-Base interactions energy: -257.557 where: short stacking energy: -96.746 Base-Backbone interact. energy: 0.537 local terms energy: -115.271655 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -26.246 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -368.345191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.345191 (E_RNA) where: Base-Base interactions energy: -253.462 where: short stacking energy: -103.140 Base-Backbone interact. energy: -0.911 local terms energy: -113.972579 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -350.952086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.952086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.952086 (E_RNA) where: Base-Base interactions energy: -259.778 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.263 local terms energy: -90.910460 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -356.284285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.284285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.284285 (E_RNA) where: Base-Base interactions energy: -249.702 where: short stacking energy: -96.284 Base-Backbone interact. energy: -0.219 local terms energy: -106.363514 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -345.001694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.001694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.001694 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -91.813 Base-Backbone interact. energy: -0.198 local terms energy: -96.555201 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -22.702 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: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -300.425066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.425066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.425066 (E_RNA) where: Base-Base interactions energy: -197.794 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.583 local terms energy: -102.048408 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -26.428 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -301.069965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.069965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.069965 (E_RNA) where: Base-Base interactions energy: -214.823 where: short stacking energy: -83.620 Base-Backbone interact. energy: -0.482 local terms energy: -85.764871 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -244.064075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.064075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.064075 (E_RNA) where: Base-Base interactions energy: -156.635 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.459 local terms energy: -86.970541 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -117.668794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.668794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.668794 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -43.840 Base-Backbone interact. energy: -0.096 local terms energy: -73.630787 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -10.573 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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -119.369397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.369397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.369397 (E_RNA) where: Base-Base interactions energy: -39.293 where: short stacking energy: -37.563 Base-Backbone interact. energy: -0.267 local terms energy: -79.809043 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -371.784716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.784716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.784716 (E_RNA) where: Base-Base interactions energy: -264.923 where: short stacking energy: -105.962 Base-Backbone interact. energy: -0.373 local terms energy: -106.488632 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -22.862 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -362.689055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.689055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.689055 (E_RNA) where: Base-Base interactions energy: -257.685 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.350 local terms energy: -104.653444 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -25.349 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -351.135138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.135138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.135138 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -95.405 Base-Backbone interact. energy: -0.629 local terms energy: -105.473308 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -354.236977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.236977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.236977 (E_RNA) where: Base-Base interactions energy: -245.661 where: short stacking energy: -95.078 Base-Backbone interact. energy: -0.325 local terms energy: -108.251278 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -352.491882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.491882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.491882 (E_RNA) where: Base-Base interactions energy: -250.491 where: short stacking energy: -90.926 Base-Backbone interact. energy: -1.084 local terms energy: -100.916643 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -293.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.831962 (E_RNA) where: Base-Base interactions energy: -198.645 where: short stacking energy: -86.109 Base-Backbone interact. energy: -0.121 local terms energy: -95.065637 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -20.337 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -332.559054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.559054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.559054 (E_RNA) where: Base-Base interactions energy: -232.959 where: short stacking energy: -93.248 Base-Backbone interact. energy: -0.238 local terms energy: -99.361840 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -28.570 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: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -231.345283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.345283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.345283 (E_RNA) where: Base-Base interactions energy: -148.048 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.154 local terms energy: -83.142947 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -12.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -123.430669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.430669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.430669 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -43.283 Base-Backbone interact. energy: -0.133 local terms energy: -61.780444 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -117.289083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.289083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.289083 (E_RNA) where: Base-Base interactions energy: -42.137 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.121 local terms energy: -75.030875 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -375.522163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.522163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.522163 (E_RNA) where: Base-Base interactions energy: -262.029 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.256 local terms energy: -113.236823 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -370.981318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.981318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.981318 (E_RNA) where: Base-Base interactions energy: -266.134 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.350 local terms energy: -104.496833 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -363.005448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.005448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.005448 (E_RNA) where: Base-Base interactions energy: -256.670 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.856 local terms energy: -105.478695 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -342.444244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.444244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.444244 (E_RNA) where: Base-Base interactions energy: -242.717 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.172 local terms energy: -99.555069 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -21.099 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -357.303856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.303856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.303856 (E_RNA) where: Base-Base interactions energy: -244.810 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.594 local terms energy: -111.899486 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -293.662619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.662619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.662619 (E_RNA) where: Base-Base interactions energy: -198.932 where: short stacking energy: -89.608 Base-Backbone interact. energy: 0.005 local terms energy: -94.734960 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -315.508430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.508430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.508430 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.717 local terms energy: -96.719006 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -11.888 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -230.112434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.112434 (E_RNA) where: Base-Base interactions energy: -138.791 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.284 local terms energy: -91.037495 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -16.550 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: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -189.577358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.577358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.577358 (E_RNA) where: Base-Base interactions energy: -117.035 where: short stacking energy: -46.256 Base-Backbone interact. energy: 2.247 local terms energy: -74.789293 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -117.008610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.008610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.008610 (E_RNA) where: Base-Base interactions energy: -54.483 where: short stacking energy: -27.039 Base-Backbone interact. energy: -0.185 local terms energy: -62.340456 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: 4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -378.158487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.158487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.158487 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.923 local terms energy: -112.303447 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -366.984483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.984483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.984483 (E_RNA) where: Base-Base interactions energy: -262.255 where: short stacking energy: -101.808 Base-Backbone interact. energy: 1.220 local terms energy: -105.949340 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -27.174 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: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -359.436052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.436052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.436052 (E_RNA) where: Base-Base interactions energy: -253.066 where: short stacking energy: -89.925 Base-Backbone interact. energy: -0.368 local terms energy: -106.002071 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -342.337310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.337310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.337310 (E_RNA) where: Base-Base interactions energy: -230.508 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.679 local terms energy: -111.150124 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -351.037292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.037292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.037292 (E_RNA) where: Base-Base interactions energy: -248.349 where: short stacking energy: -92.750 Base-Backbone interact. energy: -0.620 local terms energy: -102.068417 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -286.359044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.359044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.359044 (E_RNA) where: Base-Base interactions energy: -190.055 where: short stacking energy: -87.799 Base-Backbone interact. energy: -1.326 local terms energy: -94.978015 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -345.475016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.475016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.475016 (E_RNA) where: Base-Base interactions energy: -248.069 where: short stacking energy: -95.078 Base-Backbone interact. energy: -0.695 local terms energy: -96.710844 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -225.291010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.291010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.291010 (E_RNA) where: Base-Base interactions energy: -143.780 where: short stacking energy: -65.427 Base-Backbone interact. energy: -0.048 local terms energy: -81.463004 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -1.595 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -209.662105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.662105 (E_RNA) where: Base-Base interactions energy: -130.966 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.345 local terms energy: -78.350712 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -10.103 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -118.978964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.978964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.978964 (E_RNA) where: Base-Base interactions energy: -43.410 where: short stacking energy: -36.294 Base-Backbone interact. energy: -1.634 local terms energy: -73.934826 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -378.646801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.646801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.646801 (E_RNA) where: Base-Base interactions energy: -266.939 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.872 local terms energy: -110.835448 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -371.299864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.299864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.299864 (E_RNA) where: Base-Base interactions energy: -267.913 where: short stacking energy: -102.265 Base-Backbone interact. energy: -0.251 local terms energy: -103.136393 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -351.258308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.258308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.258308 (E_RNA) where: Base-Base interactions energy: -238.963 where: short stacking energy: -98.760 Base-Backbone interact. energy: -0.429 local terms energy: -111.866566 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -346.689189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.689189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.689189 (E_RNA) where: Base-Base interactions energy: -244.010 where: short stacking energy: -89.872 Base-Backbone interact. energy: -0.482 local terms energy: -102.196774 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -22.243 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -334.824387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.824387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.824387 (E_RNA) where: Base-Base interactions energy: -248.490 where: short stacking energy: -88.618 Base-Backbone interact. energy: -0.074 local terms energy: -86.260764 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -342.138564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.138564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.138564 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.435 local terms energy: -94.725988 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -16.889 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -289.965615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.965615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.965615 (E_RNA) where: Base-Base interactions energy: -185.608 where: short stacking energy: -82.771 Base-Backbone interact. energy: -0.440 local terms energy: -103.917392 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -237.729916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.729916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.729916 (E_RNA) where: Base-Base interactions energy: -143.521 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.823 local terms energy: -93.385488 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -21.321 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -227.939639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.939639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.939639 (E_RNA) where: Base-Base interactions energy: -151.652 where: short stacking energy: -72.831 Base-Backbone interact. energy: -0.125 local terms energy: -76.163279 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -171.403476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.403476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.403476 (E_RNA) where: Base-Base interactions energy: -103.566 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.323 local terms energy: -67.514294 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -7.700 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: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -372.560683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.560683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.560683 (E_RNA) where: Base-Base interactions energy: -256.056 where: short stacking energy: -102.536 Base-Backbone interact. energy: -0.575 local terms energy: -115.929761 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -29.670 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -377.660667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.660667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.660667 (E_RNA) where: Base-Base interactions energy: -273.118 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.303 local terms energy: -104.239680 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -374.009108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.009108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.009108 (E_RNA) where: Base-Base interactions energy: -265.373 where: short stacking energy: -102.661 Base-Backbone interact. energy: -0.208 local terms energy: -108.427991 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -354.794807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.794807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.794807 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -93.846 Base-Backbone interact. energy: -0.332 local terms energy: -98.361128 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -12.653 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: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -346.647842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.647842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.647842 (E_RNA) where: Base-Base interactions energy: -248.066 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.259 local terms energy: -98.322872 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -23.850 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: 300 Temperature: 1.150000 Total energy: -340.298417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.298417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.298417 (E_RNA) where: Base-Base interactions energy: -238.821 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.225 local terms energy: -101.252325 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -214.320978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.320978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.320978 (E_RNA) where: Base-Base interactions energy: -124.589 where: short stacking energy: -58.804 Base-Backbone interact. energy: -0.687 local terms energy: -89.045571 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -292.649734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.649734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.649734 (E_RNA) where: Base-Base interactions energy: -191.102 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.044 local terms energy: -101.503715 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -231.058050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.058050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.058050 (E_RNA) where: Base-Base interactions energy: -145.887 where: short stacking energy: -66.668 Base-Backbone interact. energy: -0.488 local terms energy: -84.683379 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -240.787292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.787292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.787292 (E_RNA) where: Base-Base interactions energy: -146.961 where: short stacking energy: -71.099 Base-Backbone interact. energy: -1.077 local terms energy: -92.749156 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -373.815929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.815929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.815929 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -99.093 Base-Backbone interact. energy: -0.540 local terms energy: -109.638576 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -362.965366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.965366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.965366 (E_RNA) where: Base-Base interactions energy: -254.358 where: short stacking energy: -96.295 Base-Backbone interact. energy: -0.512 local terms energy: -108.095534 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -365.104849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.104849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.104849 (E_RNA) where: Base-Base interactions energy: -251.289 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.259 local terms energy: -113.556616 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -29.518 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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -352.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.890261 (E_RNA) where: Base-Base interactions energy: -245.534 where: short stacking energy: -96.286 Base-Backbone interact. energy: -0.519 local terms energy: -106.837271 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -23.482 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: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -344.319045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.319045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.319045 (E_RNA) where: Base-Base interactions energy: -246.881 where: short stacking energy: -92.944 Base-Backbone interact. energy: -0.741 local terms energy: -96.696875 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -340.523966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.523966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.523966 (E_RNA) where: Base-Base interactions energy: -241.727 where: short stacking energy: -92.256 Base-Backbone interact. energy: -0.161 local terms energy: -98.636507 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -226.159296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.159296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.159296 (E_RNA) where: Base-Base interactions energy: -142.197 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.556 local terms energy: -83.406614 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -282.073033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.073033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.073033 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.069 local terms energy: -80.048494 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -210.951350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.951350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.951350 (E_RNA) where: Base-Base interactions energy: -130.472 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.351 local terms energy: -80.128601 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -253.379934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.379934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.379934 (E_RNA) where: Base-Base interactions energy: -168.099 where: short stacking energy: -78.887 Base-Backbone interact. energy: -0.082 local terms energy: -85.198944 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -22.014 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -374.054512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.054512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.054512 (E_RNA) where: Base-Base interactions energy: -259.373 where: short stacking energy: -103.615 Base-Backbone interact. energy: -0.164 local terms energy: -114.517758 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -366.729587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.729587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.729587 (E_RNA) where: Base-Base interactions energy: -256.778 where: short stacking energy: -97.978 Base-Backbone interact. energy: -0.189 local terms energy: -109.762171 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -26.903 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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -354.475387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.475387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.475387 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.525 local terms energy: -106.407875 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -351.214207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.214207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.214207 (E_RNA) where: Base-Base interactions energy: -245.503 where: short stacking energy: -95.829 Base-Backbone interact. energy: -0.561 local terms energy: -105.150444 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -30.368 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: 302 Temperature: 1.100000 Total energy: -348.090733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.090733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.090733 (E_RNA) where: Base-Base interactions energy: -247.455 where: short stacking energy: -91.716 Base-Backbone interact. energy: -1.021 local terms energy: -99.614514 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -345.151334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.151334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.151334 (E_RNA) where: Base-Base interactions energy: -240.170 where: short stacking energy: -90.730 Base-Backbone interact. energy: 1.298 local terms energy: -106.279023 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -13.955 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: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -297.059619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.059619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.059619 (E_RNA) where: Base-Base interactions energy: -203.208 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.097 local terms energy: -93.755112 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -16.484 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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -260.132713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.132713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.132713 (E_RNA) where: Base-Base interactions energy: -168.433 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.010 local terms energy: -91.689777 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -239.089274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.089274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.089274 (E_RNA) where: Base-Base interactions energy: -159.567 where: short stacking energy: -76.646 Base-Backbone interact. energy: -0.171 local terms energy: -79.351459 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -215.180353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.180353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.180353 (E_RNA) where: Base-Base interactions energy: -129.024 where: short stacking energy: -67.019 Base-Backbone interact. energy: -0.164 local terms energy: -85.992053 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -379.553986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.553986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.553986 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -102.619 Base-Backbone interact. energy: -0.830 local terms energy: -114.161647 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -15.644 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: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -374.877395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.877395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.877395 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.850 local terms energy: -107.068969 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -361.004711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.004711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.004711 (E_RNA) where: Base-Base interactions energy: -255.427 where: short stacking energy: -93.678 Base-Backbone interact. energy: -1.145 local terms energy: -104.432613 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -343.571171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.571171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.571171 (E_RNA) where: Base-Base interactions energy: -249.112 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.386 local terms energy: -94.073670 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -19.525 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: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -342.969460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.969460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.969460 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.269 local terms energy: -102.288942 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -22.542 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -336.403050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.403050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.403050 (E_RNA) where: Base-Base interactions energy: -236.013 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.138 local terms energy: -100.252101 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -300.659155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.659155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.659155 (E_RNA) where: Base-Base interactions energy: -203.974 where: short stacking energy: -87.036 Base-Backbone interact. energy: 0.155 local terms energy: -96.840844 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -21.521 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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -214.786044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.786044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.786044 (E_RNA) where: Base-Base interactions energy: -135.364 where: short stacking energy: -55.755 Base-Backbone interact. energy: -0.186 local terms energy: -79.236290 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -211.662272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.662272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.662272 (E_RNA) where: Base-Base interactions energy: -130.019 where: short stacking energy: -71.922 Base-Backbone interact. energy: 0.423 local terms energy: -82.065889 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -15.141 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -171.224968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.224968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.224968 (E_RNA) where: Base-Base interactions energy: -97.737 where: short stacking energy: -41.240 Base-Backbone interact. energy: -0.109 local terms energy: -73.378902 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -372.829362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.829362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.829362 (E_RNA) where: Base-Base interactions energy: -260.400 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.285 local terms energy: -112.143957 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -367.003136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.003136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.003136 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.601 local terms energy: -104.116683 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -362.178024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.178024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.178024 (E_RNA) where: Base-Base interactions energy: -255.890 where: short stacking energy: -89.959 Base-Backbone interact. energy: 1.097 local terms energy: -107.385172 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -353.534739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.534739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.534739 (E_RNA) where: Base-Base interactions energy: -251.726 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.287 local terms energy: -101.521189 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -345.510734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.510734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.510734 (E_RNA) where: Base-Base interactions energy: -242.018 where: short stacking energy: -98.255 Base-Backbone interact. energy: -0.252 local terms energy: -103.241270 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -321.088368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.088368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.088368 (E_RNA) where: Base-Base interactions energy: -225.623 where: short stacking energy: -81.579 Base-Backbone interact. energy: -0.323 local terms energy: -95.142414 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -215.956850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.956850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.956850 (E_RNA) where: Base-Base interactions energy: -136.047 where: short stacking energy: -70.345 Base-Backbone interact. energy: -0.320 local terms energy: -79.589364 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -9.419 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -262.572086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.572086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.572086 (E_RNA) where: Base-Base interactions energy: -174.882 where: short stacking energy: -73.870 Base-Backbone interact. energy: -2.147 local terms energy: -85.542806 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -172.665931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.665931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.665931 (E_RNA) where: Base-Base interactions energy: -110.404 where: short stacking energy: -55.039 Base-Backbone interact. energy: -0.174 local terms energy: -62.087302 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -8.900 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -115.882486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.882486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.882486 (E_RNA) where: Base-Base interactions energy: -41.856 where: short stacking energy: -39.112 Base-Backbone interact. energy: -0.540 local terms energy: -73.486684 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -376.156037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.156037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.156037 (E_RNA) where: Base-Base interactions energy: -266.976 where: short stacking energy: -106.587 Base-Backbone interact. energy: -0.269 local terms energy: -108.910620 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -373.365645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.365645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.365645 (E_RNA) where: Base-Base interactions energy: -263.872 where: short stacking energy: -99.967 Base-Backbone interact. energy: -0.881 local terms energy: -108.612855 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -362.583555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.583555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.583555 (E_RNA) where: Base-Base interactions energy: -259.615 where: short stacking energy: -96.791 Base-Backbone interact. energy: -1.337 local terms energy: -101.632139 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -349.734735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.734735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.734735 (E_RNA) where: Base-Base interactions energy: -241.697 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.565 local terms energy: -107.472602 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -334.648085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.648085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.648085 (E_RNA) where: Base-Base interactions energy: -231.105 where: short stacking energy: -97.868 Base-Backbone interact. energy: -0.223 local terms energy: -103.320773 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -14.269 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -343.112776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.112776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.112776 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -96.370 Base-Backbone interact. energy: 3.948 local terms energy: -91.420047 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -249.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.057714 (E_RNA) where: Base-Base interactions energy: -154.962 where: short stacking energy: -76.981 Base-Backbone interact. energy: -0.550 local terms energy: -93.545645 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -235.519341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.519341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.519341 (E_RNA) where: Base-Base interactions energy: -150.901 where: short stacking energy: -67.133 Base-Backbone interact. energy: -0.778 local terms energy: -83.840495 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -189.054329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.054329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.054329 (E_RNA) where: Base-Base interactions energy: -116.671 where: short stacking energy: -55.162 Base-Backbone interact. energy: -0.253 local terms energy: -72.130073 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -13.596 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: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -128.681305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.681305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.681305 (E_RNA) where: Base-Base interactions energy: -56.665 where: short stacking energy: -32.689 Base-Backbone interact. energy: -0.166 local terms energy: -71.849936 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -377.208016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.208016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.208016 (E_RNA) where: Base-Base interactions energy: -261.862 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.565 local terms energy: -114.780588 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -375.831588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.831588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.831588 (E_RNA) where: Base-Base interactions energy: -257.336 where: short stacking energy: -100.566 Base-Backbone interact. energy: -0.184 local terms energy: -118.311635 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -28.345 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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -361.021994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.021994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.021994 (E_RNA) where: Base-Base interactions energy: -250.277 where: short stacking energy: -101.374 Base-Backbone interact. energy: -0.297 local terms energy: -110.448536 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -356.526600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.526600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.526600 (E_RNA) where: Base-Base interactions energy: -251.088 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.580 local terms energy: -104.857871 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -345.846819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.846819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.846819 (E_RNA) where: Base-Base interactions energy: -246.133 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.109 local terms energy: -99.604630 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -335.922524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.922524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.922524 (E_RNA) where: Base-Base interactions energy: -235.875 where: short stacking energy: -83.577 Base-Backbone interact. energy: -0.286 local terms energy: -99.761675 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -20.521 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -238.356814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.356814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.356814 (E_RNA) where: Base-Base interactions energy: -142.224 where: short stacking energy: -64.695 Base-Backbone interact. energy: -0.340 local terms energy: -95.793147 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -15.933 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -219.444643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.444643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.444643 (E_RNA) where: Base-Base interactions energy: -136.481 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.219 local terms energy: -82.745349 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -20.242 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: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -286.153423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.153423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.153423 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -91.530 Base-Backbone interact. energy: 1.002 local terms energy: -98.072341 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -120.793920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.793920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.793920 (E_RNA) where: Base-Base interactions energy: -47.593 where: short stacking energy: -35.042 Base-Backbone interact. energy: 0.148 local terms energy: -73.348573 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -372.062248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.062248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.062248 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.877 local terms energy: -106.891605 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -26.923 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -365.676203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.676203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.676203 (E_RNA) where: Base-Base interactions energy: -263.077 where: short stacking energy: -99.866 Base-Backbone interact. energy: -0.206 local terms energy: -102.393170 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -14.601 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -366.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.089014 (E_RNA) where: Base-Base interactions energy: -257.751 where: short stacking energy: -97.849 Base-Backbone interact. energy: -1.017 local terms energy: -107.320506 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -28.988 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -355.839798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.839798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.839798 (E_RNA) where: Base-Base interactions energy: -250.575 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.193 local terms energy: -105.071465 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -24.042 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: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -342.181605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.181605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.181605 (E_RNA) where: Base-Base interactions energy: -241.065 where: short stacking energy: -92.486 Base-Backbone interact. energy: -0.558 local terms energy: -100.558418 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -328.510611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.510611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.510611 (E_RNA) where: Base-Base interactions energy: -234.735 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.933 local terms energy: -92.842490 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -267.190112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.190112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.190112 (E_RNA) where: Base-Base interactions energy: -175.575 where: short stacking energy: -88.275 Base-Backbone interact. energy: -1.006 local terms energy: -90.608633 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -265.688452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.688452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.688452 (E_RNA) where: Base-Base interactions energy: -176.063 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.037 local terms energy: -89.588476 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -201.495255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.495255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.495255 (E_RNA) where: Base-Base interactions energy: -120.416 where: short stacking energy: -56.584 Base-Backbone interact. energy: -1.083 local terms energy: -79.996246 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -120.120941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.120941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.120941 (E_RNA) where: Base-Base interactions energy: -55.215 where: short stacking energy: -32.916 Base-Backbone interact. energy: -0.701 local terms energy: -64.204410 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: 0.147 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -373.320590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.320590 (E_RNA) where: Base-Base interactions energy: -258.115 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.466 local terms energy: -114.739715 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -362.275228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.275228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.275228 (E_RNA) where: Base-Base interactions energy: -252.407 where: short stacking energy: -96.875 Base-Backbone interact. energy: -0.330 local terms energy: -109.539160 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -364.222143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.222143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.222143 (E_RNA) where: Base-Base interactions energy: -252.107 where: short stacking energy: -91.439 Base-Backbone interact. energy: -0.383 local terms energy: -111.732019 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -25.766 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: 308 Temperature: 1.050000 Total energy: -353.845568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.845568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.845568 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.477 local terms energy: -98.058834 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -348.862503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.862503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.862503 (E_RNA) where: Base-Base interactions energy: -247.855 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.100 local terms energy: -100.907260 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -349.738029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.738029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.738029 (E_RNA) where: Base-Base interactions energy: -249.727 where: short stacking energy: -97.030 Base-Backbone interact. energy: -0.159 local terms energy: -99.851782 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -253.872147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.872147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.872147 (E_RNA) where: Base-Base interactions energy: -170.914 where: short stacking energy: -76.158 Base-Backbone interact. energy: 0.622 local terms energy: -83.580295 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -18.218 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -244.044149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.044149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.044149 (E_RNA) where: Base-Base interactions energy: -151.934 where: short stacking energy: -71.493 Base-Backbone interact. energy: -0.569 local terms energy: -91.540760 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -205.409812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.409812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.409812 (E_RNA) where: Base-Base interactions energy: -127.433 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.785 local terms energy: -77.192038 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -113.345021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.345021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.345021 (E_RNA) where: Base-Base interactions energy: -49.972 where: short stacking energy: -43.831 Base-Backbone interact. energy: 1.226 local terms energy: -64.598505 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -7.939 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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -365.276625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.276625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.276625 (E_RNA) where: Base-Base interactions energy: -251.293 where: short stacking energy: -97.576 Base-Backbone interact. energy: -0.123 local terms energy: -113.860584 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.193 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -363.244869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.244869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.244869 (E_RNA) where: Base-Base interactions energy: -257.994 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.176 local terms energy: -105.075384 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -24.829 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -354.946916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.946916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.946916 (E_RNA) where: Base-Base interactions energy: -259.301 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.121 local terms energy: -95.524139 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -356.379726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.379726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379726 (E_RNA) where: Base-Base interactions energy: -249.429 where: short stacking energy: -88.914 Base-Backbone interact. energy: -0.255 local terms energy: -106.696069 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -348.995075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.995075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.995075 (E_RNA) where: Base-Base interactions energy: -234.220 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.061 local terms energy: -114.713791 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -31.542 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -333.190723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.190723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.190723 (E_RNA) where: Base-Base interactions energy: -230.153 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.499 local terms energy: -102.539249 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -250.279938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.279938 (E_RNA) where: Base-Base interactions energy: -154.246 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.189 local terms energy: -95.845394 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -245.603568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.603568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.603568 (E_RNA) where: Base-Base interactions energy: -154.636 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.029 local terms energy: -90.937745 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -198.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.076866 (E_RNA) where: Base-Base interactions energy: -121.697 where: short stacking energy: -47.269 Base-Backbone interact. energy: -0.281 local terms energy: -76.098654 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -8.268 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -116.852823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.852823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.852823 (E_RNA) where: Base-Base interactions energy: -65.932 where: short stacking energy: -30.913 Base-Backbone interact. energy: -0.399 local terms energy: -50.522299 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: 2.170 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: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -362.763252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.763252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.763252 (E_RNA) where: Base-Base interactions energy: -251.731 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.591 local terms energy: -110.440506 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -372.503622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.503622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.503622 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -100.747 Base-Backbone interact. energy: -0.222 local terms energy: -105.428615 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -25.731 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -369.522974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.522974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.522974 (E_RNA) where: Base-Base interactions energy: -257.160 where: short stacking energy: -103.268 Base-Backbone interact. energy: -0.176 local terms energy: -112.187184 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -18.943 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -346.165549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.165549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.165549 (E_RNA) where: Base-Base interactions energy: -248.670 where: short stacking energy: -94.206 Base-Backbone interact. energy: -0.437 local terms energy: -97.058035 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -352.443615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.443615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.443615 (E_RNA) where: Base-Base interactions energy: -256.080 where: short stacking energy: -93.409 Base-Backbone interact. energy: -0.205 local terms energy: -96.158526 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -346.211981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.211981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.211981 (E_RNA) where: Base-Base interactions energy: -250.920 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.275 local terms energy: -95.017360 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -29.516 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -243.896589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.896589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.896589 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -71.132 Base-Backbone interact. energy: -0.044 local terms energy: -87.523543 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -250.768995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.768995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.768995 (E_RNA) where: Base-Base interactions energy: -156.936 where: short stacking energy: -70.058 Base-Backbone interact. energy: -1.017 local terms energy: -92.816273 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -25.066 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -200.471372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.471372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.471372 (E_RNA) where: Base-Base interactions energy: -124.067 where: short stacking energy: -60.964 Base-Backbone interact. energy: 0.104 local terms energy: -76.507868 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -146.601995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.601995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.601995 (E_RNA) where: Base-Base interactions energy: -81.974 where: short stacking energy: -42.008 Base-Backbone interact. energy: -0.174 local terms energy: -64.454748 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -3.058 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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -371.085302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.085302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.085302 (E_RNA) where: Base-Base interactions energy: -267.144 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.367 local terms energy: -103.574373 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -371.652935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.652935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.652935 (E_RNA) where: Base-Base interactions energy: -254.241 where: short stacking energy: -97.104 Base-Backbone interact. energy: 0.394 local terms energy: -117.805559 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -16.953 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -355.879297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.879297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.879297 (E_RNA) where: Base-Base interactions energy: -249.531 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.265 local terms energy: -106.083512 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -351.775084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.775084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.775084 (E_RNA) where: Base-Base interactions energy: -246.014 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.180 local terms energy: -105.581308 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -338.221650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.221650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.221650 (E_RNA) where: Base-Base interactions energy: -240.678 where: short stacking energy: -95.197 Base-Backbone interact. energy: -0.157 local terms energy: -97.386307 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -333.632655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.632655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.632655 (E_RNA) where: Base-Base interactions energy: -233.971 where: short stacking energy: -86.167 Base-Backbone interact. energy: -0.302 local terms energy: -99.359975 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -237.905197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.905197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.905197 (E_RNA) where: Base-Base interactions energy: -150.785 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.886 local terms energy: -86.234798 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -223.310568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.310568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.310568 (E_RNA) where: Base-Base interactions energy: -141.517 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.418 local terms energy: -81.374702 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -19.918 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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -216.401689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.401689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.401689 (E_RNA) where: Base-Base interactions energy: -133.927 where: short stacking energy: -70.248 Base-Backbone interact. energy: -0.216 local terms energy: -82.258624 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -137.759286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.759286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.759286 (E_RNA) where: Base-Base interactions energy: -72.844 where: short stacking energy: -49.997 Base-Backbone interact. energy: -0.188 local terms energy: -64.727117 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -375.688691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.688691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.688691 (E_RNA) where: Base-Base interactions energy: -263.919 where: short stacking energy: -104.815 Base-Backbone interact. energy: -2.939 local terms energy: -108.830480 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -366.534082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.534082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.534082 (E_RNA) where: Base-Base interactions energy: -258.942 where: short stacking energy: -104.872 Base-Backbone interact. energy: -0.541 local terms energy: -107.050983 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -369.171226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.171226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.171226 (E_RNA) where: Base-Base interactions energy: -268.005 where: short stacking energy: -100.177 Base-Backbone interact. energy: -1.269 local terms energy: -99.896763 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -350.211885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.211885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.211885 (E_RNA) where: Base-Base interactions energy: -249.799 where: short stacking energy: -97.859 Base-Backbone interact. energy: 0.990 local terms energy: -101.402521 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -349.485285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.485285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.485285 (E_RNA) where: Base-Base interactions energy: -256.073 where: short stacking energy: -99.199 Base-Backbone interact. energy: -0.820 local terms energy: -92.591917 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -340.673794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.673794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.673794 (E_RNA) where: Base-Base interactions energy: -246.162 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.588 local terms energy: -93.924307 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -27.787 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: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -232.435213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.435213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.435213 (E_RNA) where: Base-Base interactions energy: -149.322 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.431 local terms energy: -82.682158 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -244.126510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.126510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.126510 (E_RNA) where: Base-Base interactions energy: -154.040 where: short stacking energy: -73.119 Base-Backbone interact. energy: -0.245 local terms energy: -89.841646 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -178.593208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.593208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.593208 (E_RNA) where: Base-Base interactions energy: -109.766 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.178 local terms energy: -68.649115 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -132.450047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.450047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.450047 (E_RNA) where: Base-Base interactions energy: -68.655 where: short stacking energy: -41.989 Base-Backbone interact. energy: -0.276 local terms energy: -63.519499 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -369.131833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.131833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.131833 (E_RNA) where: Base-Base interactions energy: -259.851 where: short stacking energy: -99.666 Base-Backbone interact. energy: -0.467 local terms energy: -108.813584 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -371.244020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.244020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.244020 (E_RNA) where: Base-Base interactions energy: -262.515 where: short stacking energy: -106.781 Base-Backbone interact. energy: -0.360 local terms energy: -108.369248 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -360.568495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.568495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.568495 (E_RNA) where: Base-Base interactions energy: -257.571 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.218 local terms energy: -102.779703 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -26.847 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -363.405198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.405198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.405198 (E_RNA) where: Base-Base interactions energy: -250.005 where: short stacking energy: -96.996 Base-Backbone interact. energy: -1.387 local terms energy: -112.013358 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -14.192 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -331.473894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.473894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.473894 (E_RNA) where: Base-Base interactions energy: -237.160 where: short stacking energy: -95.175 Base-Backbone interact. energy: 0.650 local terms energy: -94.964047 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -24.653 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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -350.071417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.071417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.071417 (E_RNA) where: Base-Base interactions energy: -256.394 where: short stacking energy: -97.932 Base-Backbone interact. energy: 0.356 local terms energy: -94.033131 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -218.702344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.702344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.702344 (E_RNA) where: Base-Base interactions energy: -129.753 where: short stacking energy: -64.651 Base-Backbone interact. energy: -0.497 local terms energy: -88.452463 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -227.822990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.822990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.822990 (E_RNA) where: Base-Base interactions energy: -151.242 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.692 local terms energy: -75.888933 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -187.486243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.486243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.486243 (E_RNA) where: Base-Base interactions energy: -102.385 where: short stacking energy: -49.448 Base-Backbone interact. energy: -1.261 local terms energy: -83.839739 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -12.482 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -118.461058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.461058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.461058 (E_RNA) where: Base-Base interactions energy: -64.626 where: short stacking energy: -31.676 Base-Backbone interact. energy: -0.099 local terms energy: -53.736055 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -10.360 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: 3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -369.020848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.020848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020848 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -92.261 Base-Backbone interact. energy: -0.260 local terms energy: -107.497553 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -359.796344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.796344 (E_RNA) where: Base-Base interactions energy: -252.185 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.264 local terms energy: -107.347296 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -365.717012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.717012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.717012 (E_RNA) where: Base-Base interactions energy: -261.251 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.174 local terms energy: -104.291864 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -348.472893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.472893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.472893 (E_RNA) where: Base-Base interactions energy: -250.111 where: short stacking energy: -91.640 Base-Backbone interact. energy: -0.185 local terms energy: -98.176699 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -349.740510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.740510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.740510 (E_RNA) where: Base-Base interactions energy: -243.598 where: short stacking energy: -99.317 Base-Backbone interact. energy: -1.336 local terms energy: -104.806898 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -329.796334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.796334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.796334 (E_RNA) where: Base-Base interactions energy: -231.097 where: short stacking energy: -95.526 Base-Backbone interact. energy: 0.865 local terms energy: -99.563647 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -244.076591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.076591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.076591 (E_RNA) where: Base-Base interactions energy: -160.567 where: short stacking energy: -76.454 Base-Backbone interact. energy: -0.418 local terms energy: -83.090885 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -18.434 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -183.846683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.846683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.846683 (E_RNA) where: Base-Base interactions energy: -104.272 where: short stacking energy: -54.786 Base-Backbone interact. energy: -0.372 local terms energy: -79.203045 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -164.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.977346 (E_RNA) where: Base-Base interactions energy: -108.365 where: short stacking energy: -57.232 Base-Backbone interact. energy: 1.217 local terms energy: -57.829025 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -109.050401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.050401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.050401 (E_RNA) where: Base-Base interactions energy: -46.273 where: short stacking energy: -31.230 Base-Backbone interact. energy: -0.206 local terms energy: -62.570961 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -371.672679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.672679 (E_RNA) where: Base-Base interactions energy: -259.709 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.251 local terms energy: -111.712800 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -368.266594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.266594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.266594 (E_RNA) where: Base-Base interactions energy: -248.270 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.589 local terms energy: -119.407858 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -348.813471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.813471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.813471 (E_RNA) where: Base-Base interactions energy: -248.167 where: short stacking energy: -84.914 Base-Backbone interact. energy: -0.160 local terms energy: -100.486038 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -351.945550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.945550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.945550 (E_RNA) where: Base-Base interactions energy: -239.302 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.650 local terms energy: -111.993885 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -347.375067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.375067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.375067 (E_RNA) where: Base-Base interactions energy: -247.280 where: short stacking energy: -87.985 Base-Backbone interact. energy: -0.365 local terms energy: -99.730622 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -21.604 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -337.646422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.646422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.646422 (E_RNA) where: Base-Base interactions energy: -231.927 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.004 local terms energy: -105.715963 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -269.139225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.139225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.139225 (E_RNA) where: Base-Base interactions energy: -177.585 where: short stacking energy: -95.851 Base-Backbone interact. energy: 0.293 local terms energy: -91.847295 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -28.710 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -155.932610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.932610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.932610 (E_RNA) where: Base-Base interactions energy: -94.862 where: short stacking energy: -51.498 Base-Backbone interact. energy: -0.400 local terms energy: -60.671100 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -2.466 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -227.146893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.146893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.146893 (E_RNA) where: Base-Base interactions energy: -145.378 where: short stacking energy: -66.311 Base-Backbone interact. energy: 0.419 local terms energy: -82.187726 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -115.341978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.341978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.341978 (E_RNA) where: Base-Base interactions energy: -55.824 where: short stacking energy: -36.771 Base-Backbone interact. energy: -2.108 local terms energy: -57.409730 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: 4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -374.861567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.861567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.861567 (E_RNA) where: Base-Base interactions energy: -259.759 where: short stacking energy: -104.528 Base-Backbone interact. energy: -2.111 local terms energy: -112.991631 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -364.992570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.992570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.992570 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -91.545 Base-Backbone interact. energy: -0.288 local terms energy: -108.179277 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -360.523701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.523701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.523701 (E_RNA) where: Base-Base interactions energy: -251.088 where: short stacking energy: -99.133 Base-Backbone interact. energy: -0.367 local terms energy: -109.068914 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -350.428499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.428499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.428499 (E_RNA) where: Base-Base interactions energy: -251.374 where: short stacking energy: -89.817 Base-Backbone interact. energy: -0.991 local terms energy: -98.063873 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -17.944 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: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -327.892711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.892711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.892711 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -89.795 Base-Backbone interact. energy: 0.007 local terms energy: -97.459852 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -323.047018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.047018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.047018 (E_RNA) where: Base-Base interactions energy: -233.161 where: short stacking energy: -90.575 Base-Backbone interact. energy: 1.253 local terms energy: -91.139128 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -251.162844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.162844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.162844 (E_RNA) where: Base-Base interactions energy: -164.815 where: short stacking energy: -84.173 Base-Backbone interact. energy: 0.549 local terms energy: -86.897602 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -149.550060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.550060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.550060 (E_RNA) where: Base-Base interactions energy: -81.330 where: short stacking energy: -55.755 Base-Backbone interact. energy: -0.147 local terms energy: -68.074024 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -218.080698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.080698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.080698 (E_RNA) where: Base-Base interactions energy: -140.061 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.620 local terms energy: -77.400137 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -112.855702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.855702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.855702 (E_RNA) where: Base-Base interactions energy: -43.967 where: short stacking energy: -43.371 Base-Backbone interact. energy: 0.066 local terms energy: -68.954604 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -3.701 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -368.154501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.154501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.154501 (E_RNA) where: Base-Base interactions energy: -256.157 where: short stacking energy: -96.247 Base-Backbone interact. energy: -0.385 local terms energy: -111.613066 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -25.657 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: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -369.775210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.775210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.775210 (E_RNA) where: Base-Base interactions energy: -258.138 where: short stacking energy: -100.192 Base-Backbone interact. energy: -0.237 local terms energy: -111.399861 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -347.048570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.048570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.048570 (E_RNA) where: Base-Base interactions energy: -244.411 where: short stacking energy: -99.449 Base-Backbone interact. energy: 0.198 local terms energy: -102.835400 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -26.704 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -344.115467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.115467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.115467 (E_RNA) where: Base-Base interactions energy: -254.903 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.205 local terms energy: -89.006756 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -333.884036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.884036 (E_RNA) where: Base-Base interactions energy: -230.063 where: short stacking energy: -103.975 Base-Backbone interact. energy: -0.169 local terms energy: -103.651954 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -338.603696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.603696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.603696 (E_RNA) where: Base-Base interactions energy: -239.134 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.384 local terms energy: -99.085080 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -24.191 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -273.105767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.105767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.105767 (E_RNA) where: Base-Base interactions energy: -185.205 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.319 local terms energy: -87.581216 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -8.866 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -201.172551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.172551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.172551 (E_RNA) where: Base-Base interactions energy: -122.656 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.314 local terms energy: -78.203165 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -144.114080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.114080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.114080 (E_RNA) where: Base-Base interactions energy: -76.733 where: short stacking energy: -44.465 Base-Backbone interact. energy: -0.316 local terms energy: -67.065187 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -160.610665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.610665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.610665 (E_RNA) where: Base-Base interactions energy: -84.518 where: short stacking energy: -39.457 Base-Backbone interact. energy: 0.761 local terms energy: -76.853480 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -4.392 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -380.369824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.369824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.369824 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.537 local terms energy: -110.315936 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -27.944 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: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -365.717848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.717848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.717848 (E_RNA) where: Base-Base interactions energy: -251.854 where: short stacking energy: -93.416 Base-Backbone interact. energy: -1.671 local terms energy: -112.192515 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -24.089 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -349.257242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.257242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.257242 (E_RNA) where: Base-Base interactions energy: -240.018 where: short stacking energy: -92.735 Base-Backbone interact. energy: -0.824 local terms energy: -108.415226 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -349.610252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.610252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.610252 (E_RNA) where: Base-Base interactions energy: -252.479 where: short stacking energy: -96.114 Base-Backbone interact. energy: -0.189 local terms energy: -96.941916 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -25.357 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: 318 Temperature: 1.100000 Total energy: -344.471349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.471349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.471349 (E_RNA) where: Base-Base interactions energy: -250.232 where: short stacking energy: -100.073 Base-Backbone interact. energy: -1.028 local terms energy: -93.211371 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -327.128733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.128733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.128733 (E_RNA) where: Base-Base interactions energy: -237.816 where: short stacking energy: -86.218 Base-Backbone interact. energy: 0.887 local terms energy: -90.199613 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.417 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -236.437576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.437576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.437576 (E_RNA) where: Base-Base interactions energy: -145.874 where: short stacking energy: -81.587 Base-Backbone interact. energy: 0.364 local terms energy: -90.928266 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -246.960377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.960377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.960377 (E_RNA) where: Base-Base interactions energy: -166.088 where: short stacking energy: -76.168 Base-Backbone interact. energy: 0.616 local terms energy: -81.488516 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -126.599208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.599208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.599208 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -35.485 Base-Backbone interact. energy: -1.129 local terms energy: -62.079477 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -122.225209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.225209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.225209 (E_RNA) where: Base-Base interactions energy: -47.091 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.158 local terms energy: -74.975859 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -3.158 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -368.224098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.224098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.224098 (E_RNA) where: Base-Base interactions energy: -255.686 where: short stacking energy: -99.572 Base-Backbone interact. energy: -0.140 local terms energy: -112.398698 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -363.103102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.103102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.103102 (E_RNA) where: Base-Base interactions energy: -256.298 where: short stacking energy: -100.036 Base-Backbone interact. energy: -0.347 local terms energy: -106.458626 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -25.483 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -338.315348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.315348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.315348 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -95.498 Base-Backbone interact. energy: -0.197 local terms energy: -96.550167 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -19.969 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -356.289232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.289232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.289232 (E_RNA) where: Base-Base interactions energy: -245.524 where: short stacking energy: -90.664 Base-Backbone interact. energy: -0.411 local terms energy: -110.353580 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -354.745721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.745721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.745721 (E_RNA) where: Base-Base interactions energy: -258.692 where: short stacking energy: -95.144 Base-Backbone interact. energy: -0.319 local terms energy: -95.734490 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -350.754103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.754103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.754103 (E_RNA) where: Base-Base interactions energy: -244.801 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.215 local terms energy: -105.738182 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -266.092068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.092068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.092068 (E_RNA) where: Base-Base interactions energy: -166.088 where: short stacking energy: -81.338 Base-Backbone interact. energy: -0.306 local terms energy: -99.698594 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -27.633 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -158.322748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.322748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.322748 (E_RNA) where: Base-Base interactions energy: -78.968 where: short stacking energy: -55.843 Base-Backbone interact. energy: 0.557 local terms energy: -79.912026 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -13.838 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: 319 Temperature: 1.300000 Total energy: -222.404309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.404309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.404309 (E_RNA) where: Base-Base interactions energy: -145.728 where: short stacking energy: -65.053 Base-Backbone interact. energy: 0.174 local terms energy: -76.850253 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -125.819322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.819322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.819322 (E_RNA) where: Base-Base interactions energy: -63.451 where: short stacking energy: -34.884 Base-Backbone interact. energy: -0.400 local terms energy: -61.968012 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -376.159915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.159915 (E_RNA) where: Base-Base interactions energy: -264.901 where: short stacking energy: -100.872 Base-Backbone interact. energy: 0.224 local terms energy: -111.483434 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -366.173462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.173462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.173462 (E_RNA) where: Base-Base interactions energy: -258.493 where: short stacking energy: -97.581 Base-Backbone interact. energy: -0.843 local terms energy: -106.838082 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -25.397 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -349.626290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.626290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.626290 (E_RNA) where: Base-Base interactions energy: -242.072 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.649 local terms energy: -106.905778 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -354.502964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.502964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.502964 (E_RNA) where: Base-Base interactions energy: -257.000 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.292 local terms energy: -97.211612 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -350.385191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.385191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.385191 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.247 local terms energy: -96.773126 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -24.808 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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -328.313768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.313768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.313768 (E_RNA) where: Base-Base interactions energy: -232.030 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.886 local terms energy: -95.398516 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -258.478440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.478440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478440 (E_RNA) where: Base-Base interactions energy: -169.170 where: short stacking energy: -79.447 Base-Backbone interact. energy: -0.171 local terms energy: -89.136741 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -19.081 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: 320 Temperature: 1.250000 Total energy: -162.636309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.636309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.636309 (E_RNA) where: Base-Base interactions energy: -84.471 where: short stacking energy: -40.626 Base-Backbone interact. energy: -2.372 local terms energy: -75.792834 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -226.316621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.316621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.316621 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -63.077 Base-Backbone interact. energy: -0.194 local terms energy: -75.443837 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -106.704352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.704352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.704352 (E_RNA) where: Base-Base interactions energy: -41.921 where: short stacking energy: -31.168 Base-Backbone interact. energy: -0.310 local terms energy: -64.473543 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -380.620871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.620871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.620871 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.897 local terms energy: -114.512249 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -23.429 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -369.084594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.084594 (E_RNA) where: Base-Base interactions energy: -261.121 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.263 local terms energy: -107.700064 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -21.166 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: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -345.926815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.926815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.926815 (E_RNA) where: Base-Base interactions energy: -239.283 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.540 local terms energy: -106.104105 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -26.671 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -352.182429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.182429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.182429 (E_RNA) where: Base-Base interactions energy: -251.372 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.233 local terms energy: -100.577438 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -24.262 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -339.612778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.612778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.612778 (E_RNA) where: Base-Base interactions energy: -238.705 where: short stacking energy: -93.800 Base-Backbone interact. energy: -0.769 local terms energy: -100.138918 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -23.388 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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -329.491538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.491538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.491538 (E_RNA) where: Base-Base interactions energy: -237.066 where: short stacking energy: -94.107 Base-Backbone interact. energy: -0.401 local terms energy: -92.024916 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -251.628142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.628142 (E_RNA) where: Base-Base interactions energy: -165.540 where: short stacking energy: -76.893 Base-Backbone interact. energy: -0.250 local terms energy: -85.838575 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -259.328973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.328973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.328973 (E_RNA) where: Base-Base interactions energy: -178.274 where: short stacking energy: -73.718 Base-Backbone interact. energy: -0.218 local terms energy: -80.837532 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -173.702079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.702079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.702079 (E_RNA) where: Base-Base interactions energy: -109.302 where: short stacking energy: -55.378 Base-Backbone interact. energy: 4.586 local terms energy: -68.985391 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -110.163579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.163579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.163579 (E_RNA) where: Base-Base interactions energy: -56.078 where: short stacking energy: -33.536 Base-Backbone interact. energy: 0.212 local terms energy: -54.297946 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -9.547 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -372.221032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.221032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.221032 (E_RNA) where: Base-Base interactions energy: -261.620 where: short stacking energy: -98.487 Base-Backbone interact. energy: -0.240 local terms energy: -110.360631 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -360.223617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.223617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.223617 (E_RNA) where: Base-Base interactions energy: -258.697 where: short stacking energy: -95.614 Base-Backbone interact. energy: -0.623 local terms energy: -100.904151 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -359.162974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.162974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.162974 (E_RNA) where: Base-Base interactions energy: -258.759 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.848 local terms energy: -99.555785 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -24.441 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: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -349.575410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.575410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.575410 (E_RNA) where: Base-Base interactions energy: -245.852 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.300 local terms energy: -103.423785 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -338.281877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.281877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.281877 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.060 local terms energy: -93.761707 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -332.884860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.884860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.884860 (E_RNA) where: Base-Base interactions energy: -236.375 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.880 local terms energy: -95.629418 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -21.796 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -276.995868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.995868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.995868 (E_RNA) where: Base-Base interactions energy: -197.630 where: short stacking energy: -81.529 Base-Backbone interact. energy: 0.752 local terms energy: -80.117255 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -14.600 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -232.402617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.402617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.402617 (E_RNA) where: Base-Base interactions energy: -144.673 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.756 local terms energy: -86.973680 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -185.076162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.076162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.076162 (E_RNA) where: Base-Base interactions energy: -112.571 where: short stacking energy: -46.459 Base-Backbone interact. energy: -0.420 local terms energy: -72.085386 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -112.723930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.723930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.723930 (E_RNA) where: Base-Base interactions energy: -57.259 where: short stacking energy: -34.749 Base-Backbone interact. energy: -0.133 local terms energy: -55.331885 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: 1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -374.790573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.790573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.790573 (E_RNA) where: Base-Base interactions energy: -264.645 where: short stacking energy: -99.763 Base-Backbone interact. energy: -0.123 local terms energy: -110.022756 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -361.777700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.777700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.777700 (E_RNA) where: Base-Base interactions energy: -261.810 where: short stacking energy: -100.756 Base-Backbone interact. energy: -0.670 local terms energy: -99.297105 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -23.276 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: 323 Temperature: 1.000000 Total energy: -357.668037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.668037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.668037 (E_RNA) where: Base-Base interactions energy: -254.901 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.448 local terms energy: -102.318903 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -352.219739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.219739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.219739 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -95.638 Base-Backbone interact. energy: 0.371 local terms energy: -99.223880 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -346.340438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.340438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.340438 (E_RNA) where: Base-Base interactions energy: -253.043 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.243 local terms energy: -93.053862 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -342.705832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.705832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.705832 (E_RNA) where: Base-Base interactions energy: -237.786 where: short stacking energy: -87.169 Base-Backbone interact. energy: -0.885 local terms energy: -104.034454 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -236.525041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.525041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.525041 (E_RNA) where: Base-Base interactions energy: -154.406 where: short stacking energy: -56.351 Base-Backbone interact. energy: -2.180 local terms energy: -79.938807 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -244.727347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.727347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.727347 (E_RNA) where: Base-Base interactions energy: -157.535 where: short stacking energy: -77.661 Base-Backbone interact. energy: -0.371 local terms energy: -86.821261 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -192.939724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.939724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.939724 (E_RNA) where: Base-Base interactions energy: -120.080 where: short stacking energy: -61.164 Base-Backbone interact. energy: -0.661 local terms energy: -72.198404 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -7.750 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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -107.475177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.475177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.475177 (E_RNA) where: Base-Base interactions energy: -48.968 where: short stacking energy: -41.158 Base-Backbone interact. energy: 3.942 local terms energy: -62.449854 where: bonds (distance) C4'-P energy: -9.600 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -377.366625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.366625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.366625 (E_RNA) where: Base-Base interactions energy: -270.912 where: short stacking energy: -104.628 Base-Backbone interact. energy: -0.325 local terms energy: -106.129256 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -358.576602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.576602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.576602 (E_RNA) where: Base-Base interactions energy: -254.196 where: short stacking energy: -105.778 Base-Backbone interact. energy: -1.287 local terms energy: -103.093835 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -25.681 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -359.242402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.242402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.242402 (E_RNA) where: Base-Base interactions energy: -250.116 where: short stacking energy: -96.469 Base-Backbone interact. energy: -0.013 local terms energy: -109.113318 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -23.987 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -360.835387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.835387 (E_RNA) where: Base-Base interactions energy: -255.416 where: short stacking energy: -92.462 Base-Backbone interact. energy: 0.662 local terms energy: -106.081458 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -351.695485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.695485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.695485 (E_RNA) where: Base-Base interactions energy: -244.045 where: short stacking energy: -87.919 Base-Backbone interact. energy: -0.440 local terms energy: -107.210881 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -346.280951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.280951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.280951 (E_RNA) where: Base-Base interactions energy: -239.132 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.323 local terms energy: -106.826222 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -29.204 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -254.311452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.311452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.311452 (E_RNA) where: Base-Base interactions energy: -171.787 where: short stacking energy: -81.015 Base-Backbone interact. energy: -0.099 local terms energy: -82.425429 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -235.266918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.266918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.266918 (E_RNA) where: Base-Base interactions energy: -162.570 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.275 local terms energy: -72.421885 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -14.745 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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -164.619155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.619155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.619155 (E_RNA) where: Base-Base interactions energy: -95.897 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.566 local terms energy: -68.156270 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -9.353 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: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -145.847231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.847231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.847231 (E_RNA) where: Base-Base interactions energy: -82.315 where: short stacking energy: -49.859 Base-Backbone interact. energy: 0.582 local terms energy: -64.114336 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -2.708 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -362.468632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.468632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.468632 (E_RNA) where: Base-Base interactions energy: -256.636 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.567 local terms energy: -105.265389 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -366.553186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.553186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.553186 (E_RNA) where: Base-Base interactions energy: -257.728 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.213 local terms energy: -108.612312 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -358.514160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.514160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.514160 (E_RNA) where: Base-Base interactions energy: -256.907 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.223 local terms energy: -101.384875 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -350.234662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.234662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.234662 (E_RNA) where: Base-Base interactions energy: -245.978 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.289 local terms energy: -103.968300 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -346.277521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.277521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.277521 (E_RNA) where: Base-Base interactions energy: -234.727 where: short stacking energy: -91.421 Base-Backbone interact. energy: -0.255 local terms energy: -111.295317 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -18.661 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -318.266573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.266573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.266573 (E_RNA) where: Base-Base interactions energy: -210.949 where: short stacking energy: -87.058 Base-Backbone interact. energy: -0.343 local terms energy: -106.973969 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -265.373057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.373057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.373057 (E_RNA) where: Base-Base interactions energy: -162.500 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.065 local terms energy: -102.808848 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -175.896304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.896304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.896304 (E_RNA) where: Base-Base interactions energy: -94.279 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.786 local terms energy: -80.832069 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -14.763 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -262.864485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.864485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.864485 (E_RNA) where: Base-Base interactions energy: -186.760 where: short stacking energy: -76.201 Base-Backbone interact. energy: -0.119 local terms energy: -75.985418 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -9.969 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: 325 Temperature: 1.350000 Total energy: -185.961034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.961034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.961034 (E_RNA) where: Base-Base interactions energy: -105.483 where: short stacking energy: -52.083 Base-Backbone interact. energy: -0.375 local terms energy: -80.102576 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -4.962 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: 326 Temperature: 0.900000 Total energy: -381.243387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.243387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.243387 (E_RNA) where: Base-Base interactions energy: -270.605 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.486 local terms energy: -110.152717 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -29.050 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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -359.989879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.989879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.989879 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -102.057 Base-Backbone interact. energy: -0.970 local terms energy: -98.420771 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -355.404626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.404626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.404626 (E_RNA) where: Base-Base interactions energy: -242.442 where: short stacking energy: -95.643 Base-Backbone interact. energy: -0.193 local terms energy: -112.769715 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -26.064 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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -353.258582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.258582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.258582 (E_RNA) where: Base-Base interactions energy: -250.883 where: short stacking energy: -95.772 Base-Backbone interact. energy: -0.161 local terms energy: -102.214602 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -26.661 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: 326 Temperature: 1.100000 Total energy: -340.391301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.391301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.391301 (E_RNA) where: Base-Base interactions energy: -237.053 where: short stacking energy: -91.156 Base-Backbone interact. energy: -0.108 local terms energy: -103.229812 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -333.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.703160 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -90.701 Base-Backbone interact. energy: -0.168 local terms energy: -103.758670 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.554 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -245.425192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.425192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.425192 (E_RNA) where: Base-Base interactions energy: -161.754 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.077 local terms energy: -83.594471 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -129.006139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.006139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.006139 (E_RNA) where: Base-Base interactions energy: -69.499 where: short stacking energy: -39.407 Base-Backbone interact. energy: -0.341 local terms energy: -59.166407 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -285.419132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.419132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.419132 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -87.376 Base-Backbone interact. energy: 0.168 local terms energy: -86.200446 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -12.147 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -188.401475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.401475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.401475 (E_RNA) where: Base-Base interactions energy: -120.201 where: short stacking energy: -57.125 Base-Backbone interact. energy: -0.695 local terms energy: -67.506150 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.422 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -379.876037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.876037 (E_RNA) where: Base-Base interactions energy: -264.289 where: short stacking energy: -101.555 Base-Backbone interact. energy: -1.418 local terms energy: -114.168747 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -27.872 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: 327 Temperature: 0.950000 Total energy: -360.505985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.505985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.505985 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -103.537 Base-Backbone interact. energy: 1.681 local terms energy: -100.687399 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -356.247674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.247674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.247674 (E_RNA) where: Base-Base interactions energy: -255.810 where: short stacking energy: -102.630 Base-Backbone interact. energy: -0.288 local terms energy: -100.149580 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -360.533683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.533683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.533683 (E_RNA) where: Base-Base interactions energy: -258.597 where: short stacking energy: -88.552 Base-Backbone interact. energy: -0.296 local terms energy: -101.640983 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -14.295 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: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -348.126640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.126640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126640 (E_RNA) where: Base-Base interactions energy: -235.998 where: short stacking energy: -86.487 Base-Backbone interact. energy: 0.386 local terms energy: -112.514056 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -326.325169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.325169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.325169 (E_RNA) where: Base-Base interactions energy: -225.522 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.098 local terms energy: -100.705665 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -18.998 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -273.095966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.095966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.095966 (E_RNA) where: Base-Base interactions energy: -173.154 where: short stacking energy: -91.285 Base-Backbone interact. energy: -0.074 local terms energy: -99.867576 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -16.011 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -261.716408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.716408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.716408 (E_RNA) where: Base-Base interactions energy: -173.448 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.804 local terms energy: -87.464977 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -110.913942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.913942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.913942 (E_RNA) where: Base-Base interactions energy: -39.493 where: short stacking energy: -33.966 Base-Backbone interact. energy: -0.064 local terms energy: -71.356550 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -192.264308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.264308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.264308 (E_RNA) where: Base-Base interactions energy: -116.779 where: short stacking energy: -52.965 Base-Backbone interact. energy: -0.438 local terms energy: -75.047472 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -7.598 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -366.678448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.678448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.678448 (E_RNA) where: Base-Base interactions energy: -256.761 where: short stacking energy: -96.668 Base-Backbone interact. energy: -1.420 local terms energy: -108.497446 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -366.882832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.882832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.882832 (E_RNA) where: Base-Base interactions energy: -261.911 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.394 local terms energy: -104.578079 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -26.236 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -351.974744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.974744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.974744 (E_RNA) where: Base-Base interactions energy: -245.619 where: short stacking energy: -88.469 Base-Backbone interact. energy: -0.747 local terms energy: -105.608435 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.488 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: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -350.817401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.817401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.817401 (E_RNA) where: Base-Base interactions energy: -251.367 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.467 local terms energy: -98.982966 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -346.957570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.957570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.957570 (E_RNA) where: Base-Base interactions energy: -240.614 where: short stacking energy: -92.046 Base-Backbone interact. energy: 0.930 local terms energy: -107.273366 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -351.867285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.867285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.867285 (E_RNA) where: Base-Base interactions energy: -239.464 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.245 local terms energy: -112.158461 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -23.719 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -251.237665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.237665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.237665 (E_RNA) where: Base-Base interactions energy: -170.309 where: short stacking energy: -68.732 Base-Backbone interact. energy: 0.718 local terms energy: -81.646438 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -15.506 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: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -284.415862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.415862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.415862 (E_RNA) where: Base-Base interactions energy: -192.940 where: short stacking energy: -88.560 Base-Backbone interact. energy: -0.045 local terms energy: -91.430772 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -174.539224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.539224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.539224 (E_RNA) where: Base-Base interactions energy: -100.708 where: short stacking energy: -41.450 Base-Backbone interact. energy: -0.250 local terms energy: -73.581080 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -118.029360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.029360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.029360 (E_RNA) where: Base-Base interactions energy: -41.623 where: short stacking energy: -41.623 Base-Backbone interact. energy: -0.321 local terms energy: -76.085055 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -6.834 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -368.561655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.561655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.561655 (E_RNA) where: Base-Base interactions energy: -264.215 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.947 local terms energy: -103.399509 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -354.735925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.735925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.735925 (E_RNA) where: Base-Base interactions energy: -255.603 where: short stacking energy: -96.177 Base-Backbone interact. energy: 0.740 local terms energy: -99.873708 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -363.623724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.623724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.623724 (E_RNA) where: Base-Base interactions energy: -261.386 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.845 local terms energy: -101.392486 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -350.592135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.592135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.592135 (E_RNA) where: Base-Base interactions energy: -247.597 where: short stacking energy: -92.345 Base-Backbone interact. energy: -0.558 local terms energy: -102.437992 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -343.781686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.781686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.781686 (E_RNA) where: Base-Base interactions energy: -240.209 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.138 local terms energy: -103.434983 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -333.451039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.451039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.451039 (E_RNA) where: Base-Base interactions energy: -237.490 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.556 local terms energy: -95.404873 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -21.940 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -248.761393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.761393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.761393 (E_RNA) where: Base-Base interactions energy: -156.415 where: short stacking energy: -77.351 Base-Backbone interact. energy: -0.058 local terms energy: -92.287943 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -18.357 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -265.983965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.983965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.983965 (E_RNA) where: Base-Base interactions energy: -181.158 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.668 local terms energy: -84.157380 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -167.054009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.054009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.054009 (E_RNA) where: Base-Base interactions energy: -100.743 where: short stacking energy: -45.080 Base-Backbone interact. energy: -0.483 local terms energy: -65.827815 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: 0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -113.472599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.472599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.472599 (E_RNA) where: Base-Base interactions energy: -48.065 where: short stacking energy: -42.318 Base-Backbone interact. energy: -0.347 local terms energy: -65.060388 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -3.087 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -366.310926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.310926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.310926 (E_RNA) where: Base-Base interactions energy: -261.315 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.152 local terms energy: -104.844165 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -358.967373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.967373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.967373 (E_RNA) where: Base-Base interactions energy: -253.747 where: short stacking energy: -97.154 Base-Backbone interact. energy: -0.171 local terms energy: -105.050081 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -25.758 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: 330 Temperature: 1.000000 Total energy: -344.757842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.757842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.757842 (E_RNA) where: Base-Base interactions energy: -246.503 where: short stacking energy: -81.383 Base-Backbone interact. energy: -0.291 local terms energy: -97.964592 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -18.243 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -342.496434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.496434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.496434 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.405 local terms energy: -96.777803 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -360.570765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.570765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.570765 (E_RNA) where: Base-Base interactions energy: -257.699 where: short stacking energy: -97.455 Base-Backbone interact. energy: -0.178 local terms energy: -102.693548 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -30.634 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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -331.977899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.977899 (E_RNA) where: Base-Base interactions energy: -243.041 where: short stacking energy: -84.305 Base-Backbone interact. energy: -0.345 local terms energy: -88.592727 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -16.044 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -243.895267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.895267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.895267 (E_RNA) where: Base-Base interactions energy: -153.819 where: short stacking energy: -75.290 Base-Backbone interact. energy: -0.700 local terms energy: -89.375642 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.551 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -248.205149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.205149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.205149 (E_RNA) where: Base-Base interactions energy: -154.243 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.070 local terms energy: -93.891952 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -117.135245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.135245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.135245 (E_RNA) where: Base-Base interactions energy: -48.817 where: short stacking energy: -46.201 Base-Backbone interact. energy: -0.302 local terms energy: -68.017040 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -162.821899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.821899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.821899 (E_RNA) where: Base-Base interactions energy: -99.544 where: short stacking energy: -53.226 Base-Backbone interact. energy: -0.058 local terms energy: -63.219493 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -366.363488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.363488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.363488 (E_RNA) where: Base-Base interactions energy: -255.870 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.224 local terms energy: -110.268623 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -360.093857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.093857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.093857 (E_RNA) where: Base-Base interactions energy: -243.660 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.926 local terms energy: -115.508076 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -24.717 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -354.322738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.322738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.322738 (E_RNA) where: Base-Base interactions energy: -255.389 where: short stacking energy: -96.267 Base-Backbone interact. energy: 3.407 local terms energy: -102.340338 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -24.602 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -361.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.095751 (E_RNA) where: Base-Base interactions energy: -257.873 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.366 local terms energy: -102.857077 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -339.953827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.953827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.953827 (E_RNA) where: Base-Base interactions energy: -251.079 where: short stacking energy: -83.655 Base-Backbone interact. energy: 0.747 local terms energy: -89.622040 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -264.134837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.134837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.134837 (E_RNA) where: Base-Base interactions energy: -169.947 where: short stacking energy: -88.788 Base-Backbone interact. energy: -0.841 local terms energy: -93.346604 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -333.043185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.043185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.043185 (E_RNA) where: Base-Base interactions energy: -230.601 where: short stacking energy: -93.612 Base-Backbone interact. energy: 0.508 local terms energy: -102.949952 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -252.428807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.428807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.428807 (E_RNA) where: Base-Base interactions energy: -153.718 where: short stacking energy: -72.842 Base-Backbone interact. energy: 0.633 local terms energy: -99.344353 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -25.757 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: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -110.107325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.107325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.107325 (E_RNA) where: Base-Base interactions energy: -38.072 where: short stacking energy: -34.560 Base-Backbone interact. energy: -0.352 local terms energy: -71.683254 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -3.417 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: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -102.454329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.454329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.454329 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -45.361 Base-Backbone interact. energy: 1.619 local terms energy: -58.396075 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -372.616418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.616418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.616418 (E_RNA) where: Base-Base interactions energy: -261.840 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.343 local terms energy: -110.433174 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -358.591758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.591758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.591758 (E_RNA) where: Base-Base interactions energy: -253.935 where: short stacking energy: -96.661 Base-Backbone interact. energy: -0.429 local terms energy: -104.227464 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -22.488 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -361.319402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.319402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.319402 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -100.954 Base-Backbone interact. energy: -0.233 local terms energy: -102.803466 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -25.996 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: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -343.432063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.432063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.432063 (E_RNA) where: Base-Base interactions energy: -242.189 where: short stacking energy: -92.703 Base-Backbone interact. energy: -0.469 local terms energy: -100.773532 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -21.478 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -348.156398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.156398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.156398 (E_RNA) where: Base-Base interactions energy: -251.043 where: short stacking energy: -94.659 Base-Backbone interact. energy: -0.031 local terms energy: -97.082087 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -266.711752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.711752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.711752 (E_RNA) where: Base-Base interactions energy: -175.491 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.801 local terms energy: -90.420295 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -22.384 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: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -320.669428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.669428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.669428 (E_RNA) where: Base-Base interactions energy: -224.950 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.285 local terms energy: -95.433765 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -254.233805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.233805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.233805 (E_RNA) where: Base-Base interactions energy: -166.960 where: short stacking energy: -79.237 Base-Backbone interact. energy: -0.466 local terms energy: -86.807699 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -139.872790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.872790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.872790 (E_RNA) where: Base-Base interactions energy: -77.758 where: short stacking energy: -40.663 Base-Backbone interact. energy: -0.502 local terms energy: -61.612616 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -119.682902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.682902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.682902 (E_RNA) where: Base-Base interactions energy: -48.423 where: short stacking energy: -42.611 Base-Backbone interact. energy: -0.184 local terms energy: -71.076324 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -378.960581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.960581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.960581 (E_RNA) where: Base-Base interactions energy: -266.706 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.170 local terms energy: -112.084591 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -371.818438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.818438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.818438 (E_RNA) where: Base-Base interactions energy: -258.402 where: short stacking energy: -103.989 Base-Backbone interact. energy: -1.002 local terms energy: -112.413679 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -15.304 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -351.331774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.331774 (E_RNA) where: Base-Base interactions energy: -251.807 where: short stacking energy: -95.909 Base-Backbone interact. energy: 0.017 local terms energy: -99.541687 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -351.454351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.454351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.454351 (E_RNA) where: Base-Base interactions energy: -243.236 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.357 local terms energy: -107.861394 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -341.632371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.632371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.632371 (E_RNA) where: Base-Base interactions energy: -249.067 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.267 local terms energy: -92.297568 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -23.435 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -337.362086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.362086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.362086 (E_RNA) where: Base-Base interactions energy: -244.857 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.291 local terms energy: -92.214630 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -239.874690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.874690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.874690 (E_RNA) where: Base-Base interactions energy: -154.023 where: short stacking energy: -73.628 Base-Backbone interact. energy: 1.819 local terms energy: -87.670680 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -250.105901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.105901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.105901 (E_RNA) where: Base-Base interactions energy: -160.320 where: short stacking energy: -71.761 Base-Backbone interact. energy: -0.029 local terms energy: -89.757049 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -136.313925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.313925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.313925 (E_RNA) where: Base-Base interactions energy: -72.956 where: short stacking energy: -56.851 Base-Backbone interact. energy: 0.228 local terms energy: -63.585931 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -102.768523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.768523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.768523 (E_RNA) where: Base-Base interactions energy: -42.322 where: short stacking energy: -31.750 Base-Backbone interact. energy: 1.045 local terms energy: -61.491166 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -373.236599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.236599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.236599 (E_RNA) where: Base-Base interactions energy: -258.589 where: short stacking energy: -99.914 Base-Backbone interact. energy: -1.322 local terms energy: -113.325690 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -368.220217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.220217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.220217 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -96.523 Base-Backbone interact. energy: 0.035 local terms energy: -109.626569 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -370.911837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911837 (E_RNA) where: Base-Base interactions energy: -261.158 where: short stacking energy: -98.154 Base-Backbone interact. energy: -0.224 local terms energy: -109.530091 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -347.508540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.508540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.508540 (E_RNA) where: Base-Base interactions energy: -246.969 where: short stacking energy: -97.060 Base-Backbone interact. energy: 1.556 local terms energy: -102.095373 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -12.953 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -348.123691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.123691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.123691 (E_RNA) where: Base-Base interactions energy: -250.866 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.735 local terms energy: -96.523074 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -22.215 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -340.816944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.816944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.816944 (E_RNA) where: Base-Base interactions energy: -250.326 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.237 local terms energy: -90.253175 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -251.971243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.971243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.971243 (E_RNA) where: Base-Base interactions energy: -166.786 where: short stacking energy: -82.126 Base-Backbone interact. energy: -0.088 local terms energy: -85.097013 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -244.963371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.963371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.963371 (E_RNA) where: Base-Base interactions energy: -157.554 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.019 local terms energy: -87.390403 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -18.092 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: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -111.842659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.842659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.842659 (E_RNA) where: Base-Base interactions energy: -42.162 where: short stacking energy: -40.090 Base-Backbone interact. energy: 0.072 local terms energy: -69.753459 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -104.395935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.395935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.395935 (E_RNA) where: Base-Base interactions energy: -41.404 where: short stacking energy: -41.404 Base-Backbone interact. energy: -0.160 local terms energy: -62.831867 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -9.130 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: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -372.901605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.901605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.901605 (E_RNA) where: Base-Base interactions energy: -263.466 where: short stacking energy: -102.557 Base-Backbone interact. energy: -0.497 local terms energy: -108.937923 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -369.652202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.652202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.652202 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -96.597 Base-Backbone interact. energy: -0.263 local terms energy: -109.565148 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -350.005964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.005964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.005964 (E_RNA) where: Base-Base interactions energy: -247.302 where: short stacking energy: -95.698 Base-Backbone interact. energy: -0.168 local terms energy: -102.535852 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -347.571228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.571228 (E_RNA) where: Base-Base interactions energy: -247.311 where: short stacking energy: -87.087 Base-Backbone interact. energy: -0.371 local terms energy: -99.889456 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -345.436024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.436024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.436024 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -98.531 Base-Backbone interact. energy: -0.291 local terms energy: -106.689787 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -344.745368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.745368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.745368 (E_RNA) where: Base-Base interactions energy: -243.229 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.151 local terms energy: -101.365493 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -273.793275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.793275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.793275 (E_RNA) where: Base-Base interactions energy: -177.020 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.282 local terms energy: -96.491344 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -240.397286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.397286 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -70.159 Base-Backbone interact. energy: -0.097 local terms energy: -89.688457 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -23.111 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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -127.333657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.333657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.333657 (E_RNA) where: Base-Base interactions energy: -44.127 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.209 local terms energy: -82.997666 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -12.103 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -108.560012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.560012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.560012 (E_RNA) where: Base-Base interactions energy: -64.504 where: short stacking energy: -42.907 Base-Backbone interact. energy: -0.213 local terms energy: -43.843401 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -7.516 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -375.440643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.440643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.440643 (E_RNA) where: Base-Base interactions energy: -271.930 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.423 local terms energy: -103.087371 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -24.001 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -362.767682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.767682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.767682 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -104.152 Base-Backbone interact. energy: -0.383 local terms energy: -105.927776 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -29.574 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -357.897149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.897149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.897149 (E_RNA) where: Base-Base interactions energy: -253.174 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.315 local terms energy: -104.408754 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -25.350 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -363.389269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.389269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.389269 (E_RNA) where: Base-Base interactions energy: -257.842 where: short stacking energy: -98.493 Base-Backbone interact. energy: -1.084 local terms energy: -104.463955 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -343.959615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.959615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.959615 (E_RNA) where: Base-Base interactions energy: -241.054 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.142 local terms energy: -102.763759 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.842 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -334.562167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.562167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.562167 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.456 local terms energy: -100.321809 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -279.723251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.723251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.723251 (E_RNA) where: Base-Base interactions energy: -185.262 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.020 local terms energy: -94.440791 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -247.473117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.473117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.473117 (E_RNA) where: Base-Base interactions energy: -160.697 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.180 local terms energy: -86.596593 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -13.964 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -112.562808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.562808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.562808 (E_RNA) where: Base-Base interactions energy: -42.037 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.676 local terms energy: -69.849208 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -107.412849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.412849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.412849 (E_RNA) where: Base-Base interactions energy: -42.035 where: short stacking energy: -41.301 Base-Backbone interact. energy: -0.320 local terms energy: -65.057927 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -371.956235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.956235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.956235 (E_RNA) where: Base-Base interactions energy: -256.973 where: short stacking energy: -94.032 Base-Backbone interact. energy: -1.154 local terms energy: -113.828959 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -359.452287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.452287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.452287 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.449 local terms energy: -108.440115 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -28.461 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: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -361.265854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.265854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.265854 (E_RNA) where: Base-Base interactions energy: -258.106 where: short stacking energy: -103.465 Base-Backbone interact. energy: -0.194 local terms energy: -102.966470 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -27.740 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: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -352.872127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.872127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.872127 (E_RNA) where: Base-Base interactions energy: -248.849 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.431 local terms energy: -103.592788 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -349.097556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.097556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.097556 (E_RNA) where: Base-Base interactions energy: -242.814 where: short stacking energy: -93.259 Base-Backbone interact. energy: -0.783 local terms energy: -105.500551 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -27.693 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -337.920821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.920821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.920821 (E_RNA) where: Base-Base interactions energy: -241.046 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.024 local terms energy: -96.850453 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -27.827 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: 337 Temperature: 1.200000 Total energy: -285.669722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.669722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.669722 (E_RNA) where: Base-Base interactions energy: -198.496 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.804 local terms energy: -86.369606 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -232.467500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.467500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.467500 (E_RNA) where: Base-Base interactions energy: -146.401 where: short stacking energy: -67.939 Base-Backbone interact. energy: 0.990 local terms energy: -87.056446 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -17.392 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: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -115.158611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.158611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.158611 (E_RNA) where: Base-Base interactions energy: -54.302 where: short stacking energy: -50.030 Base-Backbone interact. energy: -0.090 local terms energy: -60.767293 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: 3.586 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -104.520605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.520605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.520605 (E_RNA) where: Base-Base interactions energy: -40.654 where: short stacking energy: -36.047 Base-Backbone interact. energy: 0.382 local terms energy: -64.248516 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -367.498177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.498177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.498177 (E_RNA) where: Base-Base interactions energy: -258.497 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.847 local terms energy: -108.154133 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -29.331 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: 338 Temperature: 0.950000 Total energy: -367.815321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.815321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.815321 (E_RNA) where: Base-Base interactions energy: -260.170 where: short stacking energy: -91.816 Base-Backbone interact. energy: -0.748 local terms energy: -106.897097 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -22.225 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -364.599948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.599948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.599948 (E_RNA) where: Base-Base interactions energy: -255.014 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.743 local terms energy: -108.842949 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -338.119792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.119792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.119792 (E_RNA) where: Base-Base interactions energy: -231.113 where: short stacking energy: -85.502 Base-Backbone interact. energy: -1.013 local terms energy: -105.993156 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -23.355 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -355.688859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.688859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.688859 (E_RNA) where: Base-Base interactions energy: -254.578 where: short stacking energy: -94.665 Base-Backbone interact. energy: -0.173 local terms energy: -100.938025 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -338.279637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.279637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.279637 (E_RNA) where: Base-Base interactions energy: -236.253 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.383 local terms energy: -101.643775 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -238.546957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.546957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.546957 (E_RNA) where: Base-Base interactions energy: -146.135 where: short stacking energy: -67.919 Base-Backbone interact. energy: -0.177 local terms energy: -92.234804 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -263.454114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.454114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.454114 (E_RNA) where: Base-Base interactions energy: -182.056 where: short stacking energy: -76.345 Base-Backbone interact. energy: 0.292 local terms energy: -81.689448 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -135.750546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.750546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.750546 (E_RNA) where: Base-Base interactions energy: -64.662 where: short stacking energy: -52.103 Base-Backbone interact. energy: -0.411 local terms energy: -70.676731 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -118.341302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.341302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.341302 (E_RNA) where: Base-Base interactions energy: -49.467 where: short stacking energy: -39.977 Base-Backbone interact. energy: -0.102 local terms energy: -68.772089 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -373.019004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.019004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.019004 (E_RNA) where: Base-Base interactions energy: -263.869 where: short stacking energy: -98.661 Base-Backbone interact. energy: -0.802 local terms energy: -108.348541 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -27.467 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -370.483029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.483029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.483029 (E_RNA) where: Base-Base interactions energy: -262.543 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.457 local terms energy: -107.483424 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -360.163998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.163998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.163998 (E_RNA) where: Base-Base interactions energy: -262.818 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.362 local terms energy: -96.983809 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -22.872 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -363.806865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.806865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.806865 (E_RNA) where: Base-Base interactions energy: -256.604 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.768 local terms energy: -106.435780 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -357.149529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.149529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.149529 (E_RNA) where: Base-Base interactions energy: -250.971 where: short stacking energy: -92.978 Base-Backbone interact. energy: -0.184 local terms energy: -105.994740 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -327.696245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.696245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.696245 (E_RNA) where: Base-Base interactions energy: -241.726 where: short stacking energy: -87.698 Base-Backbone interact. energy: -0.277 local terms energy: -85.693559 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -266.876751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.876751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.876751 (E_RNA) where: Base-Base interactions energy: -165.637 where: short stacking energy: -87.581 Base-Backbone interact. energy: -0.046 local terms energy: -101.193430 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.305 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -216.810757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.810757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.810757 (E_RNA) where: Base-Base interactions energy: -139.213 where: short stacking energy: -60.683 Base-Backbone interact. energy: -0.594 local terms energy: -77.003508 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -112.735898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.735898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.735898 (E_RNA) where: Base-Base interactions energy: -40.453 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.392 local terms energy: -71.890813 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -113.409211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.409211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.409211 (E_RNA) where: Base-Base interactions energy: -62.693 where: short stacking energy: -33.197 Base-Backbone interact. energy: 0.882 local terms energy: -51.598018 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: 4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -369.732891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.732891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.732891 (E_RNA) where: Base-Base interactions energy: -257.510 where: short stacking energy: -95.690 Base-Backbone interact. energy: -0.215 local terms energy: -112.008733 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -364.470124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.470124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.470124 (E_RNA) where: Base-Base interactions energy: -253.902 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.971 local terms energy: -109.597211 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -19.045 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: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -358.673840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.673840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.673840 (E_RNA) where: Base-Base interactions energy: -255.380 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.226 local terms energy: -103.068175 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -26.642 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -340.432404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.432404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.432404 (E_RNA) where: Base-Base interactions energy: -242.301 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.237 local terms energy: -97.894314 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -342.622131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.622131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.622131 (E_RNA) where: Base-Base interactions energy: -248.637 where: short stacking energy: -94.176 Base-Backbone interact. energy: 0.505 local terms energy: -94.490616 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -27.623 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -338.076179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.076179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.076179 (E_RNA) where: Base-Base interactions energy: -242.037 where: short stacking energy: -100.115 Base-Backbone interact. energy: -0.568 local terms energy: -95.470749 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -241.864737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.864737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.864737 (E_RNA) where: Base-Base interactions energy: -155.183 where: short stacking energy: -78.241 Base-Backbone interact. energy: -0.035 local terms energy: -86.646908 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -232.955988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.955988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.955988 (E_RNA) where: Base-Base interactions energy: -134.702 where: short stacking energy: -68.181 Base-Backbone interact. energy: -0.105 local terms energy: -98.149735 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -20.755 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -126.829367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.829367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.829367 (E_RNA) where: Base-Base interactions energy: -45.140 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.011 local terms energy: -81.677547 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -113.601646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.601646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.601646 (E_RNA) where: Base-Base interactions energy: -36.807 where: short stacking energy: -35.885 Base-Backbone interact. energy: -0.509 local terms energy: -76.285081 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -370.741842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.741842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741842 (E_RNA) where: Base-Base interactions energy: -257.120 where: short stacking energy: -100.210 Base-Backbone interact. energy: -0.361 local terms energy: -113.260616 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -368.389853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.389853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.389853 (E_RNA) where: Base-Base interactions energy: -254.810 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.584 local terms energy: -112.995761 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -362.668328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.668328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.668328 (E_RNA) where: Base-Base interactions energy: -251.970 where: short stacking energy: -95.070 Base-Backbone interact. energy: -0.181 local terms energy: -110.517574 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -351.589753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.589753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.589753 (E_RNA) where: Base-Base interactions energy: -247.757 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.763 local terms energy: -103.069587 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -332.184825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.184825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.184825 (E_RNA) where: Base-Base interactions energy: -233.358 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.281 local terms energy: -98.545862 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -21.447 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -329.119604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.119604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.119604 (E_RNA) where: Base-Base interactions energy: -233.975 where: short stacking energy: -87.928 Base-Backbone interact. energy: -0.228 local terms energy: -94.916586 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -252.574572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.574572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.574572 (E_RNA) where: Base-Base interactions energy: -161.654 where: short stacking energy: -82.909 Base-Backbone interact. energy: -0.154 local terms energy: -90.766211 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -121.065008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.065008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.065008 (E_RNA) where: Base-Base interactions energy: -51.113 where: short stacking energy: -47.481 Base-Backbone interact. energy: -0.143 local terms energy: -69.808373 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -242.905712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.905712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.905712 (E_RNA) where: Base-Base interactions energy: -161.998 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.294 local terms energy: -80.614452 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -111.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.123973 (E_RNA) where: Base-Base interactions energy: -40.872 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.141 local terms energy: -70.110789 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -371.634982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.634982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.634982 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.419 local terms energy: -110.231334 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -366.366337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.366337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.366337 (E_RNA) where: Base-Base interactions energy: -252.864 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.891 local terms energy: -112.611284 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -368.602327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.602327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.602327 (E_RNA) where: Base-Base interactions energy: -261.791 where: short stacking energy: -95.868 Base-Backbone interact. energy: -0.182 local terms energy: -106.629866 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -370.632752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.632752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.632752 (E_RNA) where: Base-Base interactions energy: -253.746 where: short stacking energy: -91.330 Base-Backbone interact. energy: -0.343 local terms energy: -116.543202 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -324.139079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.139079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.139079 (E_RNA) where: Base-Base interactions energy: -232.325 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.208 local terms energy: -91.606237 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -9.518 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -324.469533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.469533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.469533 (E_RNA) where: Base-Base interactions energy: -234.304 where: short stacking energy: -89.204 Base-Backbone interact. energy: -0.432 local terms energy: -89.733392 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -21.216 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -247.285612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.285612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.285612 (E_RNA) where: Base-Base interactions energy: -154.691 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.127 local terms energy: -92.467151 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -17.854 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -124.258264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.258264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.258264 (E_RNA) where: Base-Base interactions energy: -52.150 where: short stacking energy: -47.966 Base-Backbone interact. energy: -0.443 local terms energy: -71.665423 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -4.479 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: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -238.067797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.067797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.067797 (E_RNA) where: Base-Base interactions energy: -149.403 where: short stacking energy: -71.477 Base-Backbone interact. energy: -0.663 local terms energy: -88.002125 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -109.999617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.999617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.999617 (E_RNA) where: Base-Base interactions energy: -41.801 where: short stacking energy: -41.801 Base-Backbone interact. energy: -1.058 local terms energy: -67.139820 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -374.694718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.694718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.694718 (E_RNA) where: Base-Base interactions energy: -265.410 where: short stacking energy: -105.273 Base-Backbone interact. energy: -0.850 local terms energy: -108.435138 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -26.064 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -374.986724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.986724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.986724 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -99.696 Base-Backbone interact. energy: -0.261 local terms energy: -114.306566 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -362.328624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.328624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.328624 (E_RNA) where: Base-Base interactions energy: -264.822 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.358 local terms energy: -97.149424 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -17.525 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -352.358966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.358966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.358966 (E_RNA) where: Base-Base interactions energy: -248.480 where: short stacking energy: -96.354 Base-Backbone interact. energy: -0.245 local terms energy: -103.633978 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -14.286 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -347.364626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.364626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.364626 (E_RNA) where: Base-Base interactions energy: -242.199 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.249 local terms energy: -104.916519 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -340.479521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.479521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.479521 (E_RNA) where: Base-Base interactions energy: -242.386 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.311 local terms energy: -97.782814 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -27.258 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -254.677811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.677811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.677811 (E_RNA) where: Base-Base interactions energy: -166.008 where: short stacking energy: -75.794 Base-Backbone interact. energy: -0.024 local terms energy: -88.645493 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -15.071 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -254.126752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.126752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.126752 (E_RNA) where: Base-Base interactions energy: -163.522 where: short stacking energy: -77.545 Base-Backbone interact. energy: -0.101 local terms energy: -90.504184 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -18.960 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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -127.627528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.627528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.627528 (E_RNA) where: Base-Base interactions energy: -60.713 where: short stacking energy: -37.533 Base-Backbone interact. energy: -0.287 local terms energy: -66.627626 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -97.006700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.006700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.006700 (E_RNA) where: Base-Base interactions energy: -46.143 where: short stacking energy: -33.210 Base-Backbone interact. energy: -0.300 local terms energy: -50.564029 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: 3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -372.943216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.943216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.943216 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -103.521 Base-Backbone interact. energy: -1.395 local terms energy: -111.727755 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -365.370031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.370031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.370031 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.545 local terms energy: -109.137442 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -352.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.750624 (E_RNA) where: Base-Base interactions energy: -246.690 where: short stacking energy: -85.111 Base-Backbone interact. energy: -0.437 local terms energy: -105.623331 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -361.862321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.862321 (E_RNA) where: Base-Base interactions energy: -247.539 where: short stacking energy: -95.687 Base-Backbone interact. energy: -3.655 local terms energy: -110.668218 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -353.909741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.909741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.909741 (E_RNA) where: Base-Base interactions energy: -259.669 where: short stacking energy: -91.768 Base-Backbone interact. energy: -0.907 local terms energy: -93.333821 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -23.017 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -359.835976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.835976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.835976 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -101.677 Base-Backbone interact. energy: 0.585 local terms energy: -100.893207 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -275.473434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.473434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.473434 (E_RNA) where: Base-Base interactions energy: -176.810 where: short stacking energy: -85.108 Base-Backbone interact. energy: -0.154 local terms energy: -98.508768 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -242.856152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.856152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.856152 (E_RNA) where: Base-Base interactions energy: -151.934 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.067 local terms energy: -90.855200 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -121.142546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.142546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.142546 (E_RNA) where: Base-Base interactions energy: -53.251 where: short stacking energy: -48.499 Base-Backbone interact. energy: -0.418 local terms energy: -67.473335 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -5.841 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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -127.143456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.143456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.143456 (E_RNA) where: Base-Base interactions energy: -60.161 where: short stacking energy: -41.350 Base-Backbone interact. energy: -0.242 local terms energy: -66.739777 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -365.883383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883383 (E_RNA) where: Base-Base interactions energy: -263.299 where: short stacking energy: -96.488 Base-Backbone interact. energy: -0.931 local terms energy: -101.653623 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -361.827087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.827087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.827087 (E_RNA) where: Base-Base interactions energy: -251.987 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.210 local terms energy: -109.629548 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -356.248145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.248145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.248145 (E_RNA) where: Base-Base interactions energy: -257.147 where: short stacking energy: -95.456 Base-Backbone interact. energy: -0.184 local terms energy: -98.916458 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -358.155781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.155781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.155781 (E_RNA) where: Base-Base interactions energy: -250.182 where: short stacking energy: -98.469 Base-Backbone interact. energy: -0.197 local terms energy: -107.776337 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -344.791968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.791968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.791968 (E_RNA) where: Base-Base interactions energy: -245.167 where: short stacking energy: -92.832 Base-Backbone interact. energy: -1.112 local terms energy: -98.512971 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -343.355834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.355834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.355834 (E_RNA) where: Base-Base interactions energy: -235.547 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.084 local terms energy: -107.724754 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -26.666 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -252.869827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.869827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.869827 (E_RNA) where: Base-Base interactions energy: -166.350 where: short stacking energy: -78.311 Base-Backbone interact. energy: 0.753 local terms energy: -87.272474 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -253.689151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.689151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.689151 (E_RNA) where: Base-Base interactions energy: -163.585 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.142 local terms energy: -89.961975 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -116.491245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.491245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.491245 (E_RNA) where: Base-Base interactions energy: -42.152 where: short stacking energy: -37.711 Base-Backbone interact. energy: -0.284 local terms energy: -74.054633 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -109.964902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.964902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.964902 (E_RNA) where: Base-Base interactions energy: -42.274 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.172 local terms energy: -67.519065 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -375.144008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.144008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.144008 (E_RNA) where: Base-Base interactions energy: -264.319 where: short stacking energy: -104.807 Base-Backbone interact. energy: -0.149 local terms energy: -110.675996 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -368.612456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.612456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.612456 (E_RNA) where: Base-Base interactions energy: -263.921 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.457 local terms energy: -104.234905 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -28.535 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: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -354.653274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.653274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.653274 (E_RNA) where: Base-Base interactions energy: -253.587 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.771 local terms energy: -100.295131 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -15.916 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: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -354.131595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.131595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.131595 (E_RNA) where: Base-Base interactions energy: -240.932 where: short stacking energy: -93.208 Base-Backbone interact. energy: -1.353 local terms energy: -111.846828 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -29.174 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: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -345.049303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.049303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.049303 (E_RNA) where: Base-Base interactions energy: -244.031 where: short stacking energy: -90.664 Base-Backbone interact. energy: -0.984 local terms energy: -100.034607 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -24.540 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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -337.642966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.642966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.642966 (E_RNA) where: Base-Base interactions energy: -238.368 where: short stacking energy: -84.545 Base-Backbone interact. energy: -0.216 local terms energy: -99.059346 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -255.643383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.643383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.643383 (E_RNA) where: Base-Base interactions energy: -156.205 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.032 local terms energy: -99.406529 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -247.211132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.211132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.211132 (E_RNA) where: Base-Base interactions energy: -166.372 where: short stacking energy: -71.878 Base-Backbone interact. energy: -0.294 local terms energy: -80.545169 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -128.929939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.929939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.929939 (E_RNA) where: Base-Base interactions energy: -50.046 where: short stacking energy: -50.746 Base-Backbone interact. energy: -0.401 local terms energy: -78.482937 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -111.771254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.771254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.771254 (E_RNA) where: Base-Base interactions energy: -48.031 where: short stacking energy: -40.221 Base-Backbone interact. energy: 0.316 local terms energy: -64.056484 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -374.777759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.777759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.777759 (E_RNA) where: Base-Base interactions energy: -257.075 where: short stacking energy: -105.047 Base-Backbone interact. energy: -0.362 local terms energy: -117.340993 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -365.162173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.162173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162173 (E_RNA) where: Base-Base interactions energy: -261.976 where: short stacking energy: -98.368 Base-Backbone interact. energy: 0.804 local terms energy: -103.990086 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -347.520490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.520490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.520490 (E_RNA) where: Base-Base interactions energy: -250.926 where: short stacking energy: -95.742 Base-Backbone interact. energy: -1.097 local terms energy: -95.497547 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -24.418 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -356.099646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.099646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.099646 (E_RNA) where: Base-Base interactions energy: -251.978 where: short stacking energy: -93.827 Base-Backbone interact. energy: -0.504 local terms energy: -103.617897 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -23.030 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -354.627965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.627965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.627965 (E_RNA) where: Base-Base interactions energy: -244.596 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.220 local terms energy: -109.811663 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -339.408491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.408491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.408491 (E_RNA) where: Base-Base interactions energy: -243.475 where: short stacking energy: -85.325 Base-Backbone interact. energy: -1.700 local terms energy: -94.233052 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -21.513 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -248.089000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.089000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.089000 (E_RNA) where: Base-Base interactions energy: -153.470 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.286 local terms energy: -94.332749 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -128.831558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.831558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.831558 (E_RNA) where: Base-Base interactions energy: -59.207 where: short stacking energy: -43.478 Base-Backbone interact. energy: 0.186 local terms energy: -69.810813 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -240.666420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.666420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.666420 (E_RNA) where: Base-Base interactions energy: -150.593 where: short stacking energy: -73.224 Base-Backbone interact. energy: -0.495 local terms energy: -89.579082 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -110.766314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.766314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.766314 (E_RNA) where: Base-Base interactions energy: -43.458 where: short stacking energy: -42.721 Base-Backbone interact. energy: -0.441 local terms energy: -66.866596 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -371.076341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.076341 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.358 local terms energy: -106.447086 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -25.756 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: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -362.475078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.475078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.475078 (E_RNA) where: Base-Base interactions energy: -258.554 where: short stacking energy: -97.786 Base-Backbone interact. energy: -1.012 local terms energy: -102.909031 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -16.624 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: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -359.429927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.429927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.429927 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.448 local terms energy: -104.772044 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -348.257330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.257330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.257330 (E_RNA) where: Base-Base interactions energy: -249.876 where: short stacking energy: -87.159 Base-Backbone interact. energy: -0.322 local terms energy: -98.060002 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -343.757940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.757940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.757940 (E_RNA) where: Base-Base interactions energy: -239.935 where: short stacking energy: -83.894 Base-Backbone interact. energy: 0.288 local terms energy: -104.110869 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -333.896334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.896334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.896334 (E_RNA) where: Base-Base interactions energy: -249.173 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.554 local terms energy: -84.169886 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -250.406160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.406160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.406160 (E_RNA) where: Base-Base interactions energy: -163.882 where: short stacking energy: -79.368 Base-Backbone interact. energy: 0.815 local terms energy: -87.340019 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -11.004 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -128.023128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.023128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.023128 (E_RNA) where: Base-Base interactions energy: -67.615 where: short stacking energy: -42.304 Base-Backbone interact. energy: -0.761 local terms energy: -59.646935 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -239.714587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.714587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.714587 (E_RNA) where: Base-Base interactions energy: -150.105 where: short stacking energy: -72.281 Base-Backbone interact. energy: -0.006 local terms energy: -89.603329 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -103.955316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.955316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.955316 (E_RNA) where: Base-Base interactions energy: -33.706 where: short stacking energy: -24.024 Base-Backbone interact. energy: -0.385 local terms energy: -69.864227 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: 0.552 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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -377.376571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.376571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.376571 (E_RNA) where: Base-Base interactions energy: -260.541 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.491 local terms energy: -116.344193 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -29.348 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -372.037587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.037587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.037587 (E_RNA) where: Base-Base interactions energy: -264.593 where: short stacking energy: -104.116 Base-Backbone interact. energy: -0.568 local terms energy: -106.876460 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -351.807840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.807840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.807840 (E_RNA) where: Base-Base interactions energy: -251.133 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.909 local terms energy: -99.765946 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -343.036325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.036325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.036325 (E_RNA) where: Base-Base interactions energy: -239.018 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.226 local terms energy: -103.793199 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -339.898421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.898421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.898421 (E_RNA) where: Base-Base interactions energy: -238.341 where: short stacking energy: -86.549 Base-Backbone interact. energy: 1.092 local terms energy: -102.649361 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -21.272 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -336.595075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.595075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.595075 (E_RNA) where: Base-Base interactions energy: -244.739 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.236 local terms energy: -91.620235 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -250.730991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.730991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.730991 (E_RNA) where: Base-Base interactions energy: -156.422 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.023 local terms energy: -94.285755 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -23.943 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: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -241.384634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.384634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.384634 (E_RNA) where: Base-Base interactions energy: -152.241 where: short stacking energy: -66.773 Base-Backbone interact. energy: -0.216 local terms energy: -88.927085 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -113.416796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.416796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.416796 (E_RNA) where: Base-Base interactions energy: -51.356 where: short stacking energy: -33.090 Base-Backbone interact. energy: 0.018 local terms energy: -62.079030 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: 8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -124.784696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.784696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.784696 (E_RNA) where: Base-Base interactions energy: -74.401 where: short stacking energy: -54.989 Base-Backbone interact. energy: -1.455 local terms energy: -48.929145 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: 2.682 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -369.181270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.181270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.181270 (E_RNA) where: Base-Base interactions energy: -257.199 where: short stacking energy: -94.178 Base-Backbone interact. energy: -0.892 local terms energy: -111.090663 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -374.157679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.157679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.157679 (E_RNA) where: Base-Base interactions energy: -267.367 where: short stacking energy: -96.171 Base-Backbone interact. energy: -3.055 local terms energy: -103.735182 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -361.164643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.164643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.164643 (E_RNA) where: Base-Base interactions energy: -256.129 where: short stacking energy: -99.522 Base-Backbone interact. energy: -1.178 local terms energy: -103.857935 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -355.500496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.500496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.500496 (E_RNA) where: Base-Base interactions energy: -250.956 where: short stacking energy: -88.843 Base-Backbone interact. energy: -0.486 local terms energy: -104.058458 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -350.476938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.476938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.476938 (E_RNA) where: Base-Base interactions energy: -242.437 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.804 local terms energy: -107.236463 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -330.751339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.751339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.751339 (E_RNA) where: Base-Base interactions energy: -242.302 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.535 local terms energy: -87.914567 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -258.887667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.887667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.887667 (E_RNA) where: Base-Base interactions energy: -164.399 where: short stacking energy: -84.459 Base-Backbone interact. energy: -0.734 local terms energy: -93.754363 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -25.893 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -236.360401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.360401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.360401 (E_RNA) where: Base-Base interactions energy: -155.598 where: short stacking energy: -68.843 Base-Backbone interact. energy: -0.134 local terms energy: -80.628274 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -18.718 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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -143.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.615543 (E_RNA) where: Base-Base interactions energy: -73.651 where: short stacking energy: -43.135 Base-Backbone interact. energy: 0.039 local terms energy: -70.003739 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -6.879 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: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -134.139635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.139635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.139635 (E_RNA) where: Base-Base interactions energy: -65.468 where: short stacking energy: -34.753 Base-Backbone interact. energy: 2.238 local terms energy: -70.909474 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -371.019374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.019374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.019374 (E_RNA) where: Base-Base interactions energy: -267.758 where: short stacking energy: -104.973 Base-Backbone interact. energy: -0.208 local terms energy: -103.053849 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -369.384891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.384891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.384891 (E_RNA) where: Base-Base interactions energy: -266.333 where: short stacking energy: -101.242 Base-Backbone interact. energy: -0.863 local terms energy: -102.188197 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -360.563961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.563961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.563961 (E_RNA) where: Base-Base interactions energy: -253.596 where: short stacking energy: -90.243 Base-Backbone interact. energy: -0.183 local terms energy: -106.785004 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -24.038 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -349.705557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.705557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.705557 (E_RNA) where: Base-Base interactions energy: -247.577 where: short stacking energy: -90.011 Base-Backbone interact. energy: 0.129 local terms energy: -102.257609 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -356.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.432940 (E_RNA) where: Base-Base interactions energy: -253.217 where: short stacking energy: -93.016 Base-Backbone interact. energy: -0.807 local terms energy: -102.408231 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -22.403 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -340.631585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.631585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.631585 (E_RNA) where: Base-Base interactions energy: -240.154 where: short stacking energy: -86.096 Base-Backbone interact. energy: -0.267 local terms energy: -100.210442 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -245.427518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.427518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.427518 (E_RNA) where: Base-Base interactions energy: -153.408 where: short stacking energy: -68.729 Base-Backbone interact. energy: -0.130 local terms energy: -91.889264 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -268.604626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.604626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.604626 (E_RNA) where: Base-Base interactions energy: -180.785 where: short stacking energy: -71.031 Base-Backbone interact. energy: -0.617 local terms energy: -87.202221 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -19.895 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: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -139.880346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.880346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.880346 (E_RNA) where: Base-Base interactions energy: -64.552 where: short stacking energy: -44.830 Base-Backbone interact. energy: -0.230 local terms energy: -75.098002 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -4.408 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: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -182.067696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.067696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.067696 (E_RNA) where: Base-Base interactions energy: -116.815 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.116 local terms energy: -65.136631 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -374.407751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.407751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.407751 (E_RNA) where: Base-Base interactions energy: -260.127 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.956 local terms energy: -113.324983 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -360.680059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.680059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.680059 (E_RNA) where: Base-Base interactions energy: -254.026 where: short stacking energy: -98.359 Base-Backbone interact. energy: -0.670 local terms energy: -105.984414 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -352.713796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.713796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.713796 (E_RNA) where: Base-Base interactions energy: -247.995 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.083 local terms energy: -104.635234 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -353.543553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.543553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.543553 (E_RNA) where: Base-Base interactions energy: -253.528 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.427 local terms energy: -99.588798 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -24.878 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -344.225900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.225900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.225900 (E_RNA) where: Base-Base interactions energy: -251.740 where: short stacking energy: -96.777 Base-Backbone interact. energy: -0.714 local terms energy: -91.772045 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -326.799716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.799716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.799716 (E_RNA) where: Base-Base interactions energy: -230.743 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.429 local terms energy: -95.627566 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -25.876 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: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -291.401006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.401006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.401006 (E_RNA) where: Base-Base interactions energy: -200.851 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.827 local terms energy: -89.722449 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -17.385 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -247.284896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.284896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.284896 (E_RNA) where: Base-Base interactions energy: -155.679 where: short stacking energy: -78.693 Base-Backbone interact. energy: 0.193 local terms energy: -91.799359 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -174.308241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.308241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.308241 (E_RNA) where: Base-Base interactions energy: -105.039 where: short stacking energy: -55.353 Base-Backbone interact. energy: -0.851 local terms energy: -68.418118 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -192.607093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.607093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.607093 (E_RNA) where: Base-Base interactions energy: -111.482 where: short stacking energy: -54.651 Base-Backbone interact. energy: -0.607 local terms energy: -80.517914 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -371.068066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.068066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.068066 (E_RNA) where: Base-Base interactions energy: -264.379 where: short stacking energy: -101.627 Base-Backbone interact. energy: -0.646 local terms energy: -106.043319 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -357.737090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.737090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.737090 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -108.439 Base-Backbone interact. energy: -0.166 local terms energy: -112.168347 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -360.740502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.740502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.740502 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -104.825 Base-Backbone interact. energy: -0.561 local terms energy: -101.328905 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -346.126212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.126212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.126212 (E_RNA) where: Base-Base interactions energy: -240.391 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.192 local terms energy: -105.543456 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -346.399054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.399054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.399054 (E_RNA) where: Base-Base interactions energy: -247.526 where: short stacking energy: -96.937 Base-Backbone interact. energy: -1.863 local terms energy: -97.009910 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -321.548441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.548441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.548441 (E_RNA) where: Base-Base interactions energy: -219.705 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.486 local terms energy: -101.357505 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -27.949 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -325.508102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.508102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.508102 (E_RNA) where: Base-Base interactions energy: -218.124 where: short stacking energy: -99.467 Base-Backbone interact. energy: 0.125 local terms energy: -107.509545 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -243.406045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.406045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.406045 (E_RNA) where: Base-Base interactions energy: -145.257 where: short stacking energy: -68.926 Base-Backbone interact. energy: -0.151 local terms energy: -97.998695 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -153.941794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.941794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.941794 (E_RNA) where: Base-Base interactions energy: -78.894 where: short stacking energy: -53.608 Base-Backbone interact. energy: -0.948 local terms energy: -74.100084 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -155.913992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.913992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.913992 (E_RNA) where: Base-Base interactions energy: -76.815 where: short stacking energy: -26.776 Base-Backbone interact. energy: -0.305 local terms energy: -78.793432 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -17.285 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: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -373.216750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.216750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.216750 (E_RNA) where: Base-Base interactions energy: -263.411 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.282 local terms energy: -109.524124 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -366.389403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.389403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.389403 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -105.820 Base-Backbone interact. energy: -1.853 local terms energy: -101.331764 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -27.107 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -351.940280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.940280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.940280 (E_RNA) where: Base-Base interactions energy: -252.736 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.468 local terms energy: -98.736212 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -23.632 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: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -361.562351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.562351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.562351 (E_RNA) where: Base-Base interactions energy: -256.967 where: short stacking energy: -94.734 Base-Backbone interact. energy: -0.314 local terms energy: -104.281057 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -345.421676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.421676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.421676 (E_RNA) where: Base-Base interactions energy: -240.858 where: short stacking energy: -96.861 Base-Backbone interact. energy: -0.271 local terms energy: -104.292660 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -24.728 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -342.400233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.400233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.400233 (E_RNA) where: Base-Base interactions energy: -254.345 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.242 local terms energy: -87.814113 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -301.635462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.635462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.635462 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -90.058 Base-Backbone interact. energy: 0.767 local terms energy: -91.313681 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -25.107 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -234.585690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.585690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585690 (E_RNA) where: Base-Base interactions energy: -149.486 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.010 local terms energy: -85.089153 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -10.998 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -190.448632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.448632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.448632 (E_RNA) where: Base-Base interactions energy: -109.161 where: short stacking energy: -38.759 Base-Backbone interact. energy: 0.992 local terms energy: -82.279816 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -169.534916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.534916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.534916 (E_RNA) where: Base-Base interactions energy: -104.329 where: short stacking energy: -61.649 Base-Backbone interact. energy: 0.254 local terms energy: -65.460039 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -369.127202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.127202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.127202 (E_RNA) where: Base-Base interactions energy: -264.874 where: short stacking energy: -106.107 Base-Backbone interact. energy: -1.976 local terms energy: -102.277093 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -361.399799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.399799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.399799 (E_RNA) where: Base-Base interactions energy: -248.182 where: short stacking energy: -95.005 Base-Backbone interact. energy: -0.117 local terms energy: -113.100685 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -26.791 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -355.972722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.972722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.972722 (E_RNA) where: Base-Base interactions energy: -253.269 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.340 local terms energy: -102.363468 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -358.083206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.083206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.083206 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.251 local terms energy: -102.705665 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -356.978055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.978055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.978055 (E_RNA) where: Base-Base interactions energy: -253.827 where: short stacking energy: -100.611 Base-Backbone interact. energy: -0.031 local terms energy: -103.120525 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -351.493308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.493308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.493308 (E_RNA) where: Base-Base interactions energy: -254.954 where: short stacking energy: -104.045 Base-Backbone interact. energy: 0.443 local terms energy: -96.982715 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -291.575239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.575239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.575239 (E_RNA) where: Base-Base interactions energy: -210.355 where: short stacking energy: -97.247 Base-Backbone interact. energy: 0.957 local terms energy: -82.177453 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -22.508 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: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -238.959033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.959033 (E_RNA) where: Base-Base interactions energy: -150.276 where: short stacking energy: -76.254 Base-Backbone interact. energy: -0.383 local terms energy: -88.299558 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -14.337 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -189.045786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.045786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.045786 (E_RNA) where: Base-Base interactions energy: -115.060 where: short stacking energy: -75.112 Base-Backbone interact. energy: 3.223 local terms energy: -77.208666 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -191.546941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.546941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.546941 (E_RNA) where: Base-Base interactions energy: -111.015 where: short stacking energy: -55.047 Base-Backbone interact. energy: 0.617 local terms energy: -81.148990 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -370.254280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.254280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.254280 (E_RNA) where: Base-Base interactions energy: -259.890 where: short stacking energy: -97.614 Base-Backbone interact. energy: -1.321 local terms energy: -109.043555 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -372.623472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.623472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.623472 (E_RNA) where: Base-Base interactions energy: -255.419 where: short stacking energy: -99.201 Base-Backbone interact. energy: -0.211 local terms energy: -116.993112 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -362.434389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.434389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.434389 (E_RNA) where: Base-Base interactions energy: -259.054 where: short stacking energy: -103.016 Base-Backbone interact. energy: -0.113 local terms energy: -103.267480 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -355.287970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.287970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.287970 (E_RNA) where: Base-Base interactions energy: -251.606 where: short stacking energy: -87.272 Base-Backbone interact. energy: -1.061 local terms energy: -102.621285 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -14.164 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -343.457929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.457929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.457929 (E_RNA) where: Base-Base interactions energy: -237.361 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.851 local terms energy: -105.245881 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -340.751710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.751710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.751710 (E_RNA) where: Base-Base interactions energy: -242.544 where: short stacking energy: -87.748 Base-Backbone interact. energy: -0.147 local terms energy: -98.060357 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -20.057 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: 356 Temperature: 1.200000 Total energy: -305.456855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.456855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.456855 (E_RNA) where: Base-Base interactions energy: -216.206 where: short stacking energy: -92.976 Base-Backbone interact. energy: -1.125 local terms energy: -88.125656 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -241.594122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.594122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.594122 (E_RNA) where: Base-Base interactions energy: -155.516 where: short stacking energy: -69.055 Base-Backbone interact. energy: -0.184 local terms energy: -85.893484 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -171.558500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.558500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.558500 (E_RNA) where: Base-Base interactions energy: -93.126 where: short stacking energy: -40.780 Base-Backbone interact. energy: -0.192 local terms energy: -78.240692 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -11.356 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -180.455631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.455631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.455631 (E_RNA) where: Base-Base interactions energy: -105.566 where: short stacking energy: -45.978 Base-Backbone interact. energy: 0.030 local terms energy: -74.919769 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: 0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -367.529479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.529479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.529479 (E_RNA) where: Base-Base interactions energy: -254.819 where: short stacking energy: -97.314 Base-Backbone interact. energy: -0.558 local terms energy: -112.152603 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -367.190079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.190079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.190079 (E_RNA) where: Base-Base interactions energy: -257.299 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.291 local terms energy: -109.599836 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -364.919998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.919998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.919998 (E_RNA) where: Base-Base interactions energy: -257.782 where: short stacking energy: -99.687 Base-Backbone interact. energy: -0.361 local terms energy: -106.777355 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -348.334253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.334253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.334253 (E_RNA) where: Base-Base interactions energy: -242.455 where: short stacking energy: -92.511 Base-Backbone interact. energy: 0.465 local terms energy: -106.344034 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -353.081318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.081318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.081318 (E_RNA) where: Base-Base interactions energy: -254.011 where: short stacking energy: -99.967 Base-Backbone interact. energy: -0.565 local terms energy: -98.505585 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -321.682208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.682208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.682208 (E_RNA) where: Base-Base interactions energy: -225.832 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.167 local terms energy: -95.683351 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -25.695 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: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -328.348872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.348872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.348872 (E_RNA) where: Base-Base interactions energy: -234.430 where: short stacking energy: -85.487 Base-Backbone interact. energy: 0.767 local terms energy: -94.685979 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -22.505 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -247.752561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.752561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.752561 (E_RNA) where: Base-Base interactions energy: -167.640 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.244 local terms energy: -79.869206 where: bonds (distance) C4'-P energy: -7.055 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -173.940788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.940788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.940788 (E_RNA) where: Base-Base interactions energy: -96.411 where: short stacking energy: -49.946 Base-Backbone interact. energy: -0.220 local terms energy: -77.309273 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -164.527034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.527034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.527034 (E_RNA) where: Base-Base interactions energy: -95.823 where: short stacking energy: -52.882 Base-Backbone interact. energy: -0.090 local terms energy: -68.614825 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -5.165 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -364.256229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.256229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.256229 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -93.850 Base-Backbone interact. energy: -0.673 local terms energy: -112.250834 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -358.277886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.277886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.277886 (E_RNA) where: Base-Base interactions energy: -260.299 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.111 local terms energy: -97.868763 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -369.518574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.518574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.518574 (E_RNA) where: Base-Base interactions energy: -264.060 where: short stacking energy: -98.425 Base-Backbone interact. energy: 0.423 local terms energy: -105.881590 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -348.709636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.709636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.709636 (E_RNA) where: Base-Base interactions energy: -251.795 where: short stacking energy: -93.489 Base-Backbone interact. energy: -1.163 local terms energy: -95.751920 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -27.135 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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -338.651945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.651945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.651945 (E_RNA) where: Base-Base interactions energy: -239.605 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.639 local terms energy: -98.408170 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -327.582002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.582002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.582002 (E_RNA) where: Base-Base interactions energy: -225.168 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.661 local terms energy: -101.752918 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -334.071040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.071040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.071040 (E_RNA) where: Base-Base interactions energy: -236.741 where: short stacking energy: -98.598 Base-Backbone interact. energy: 0.239 local terms energy: -97.568261 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -250.652691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.652691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.652691 (E_RNA) where: Base-Base interactions energy: -163.055 where: short stacking energy: -88.073 Base-Backbone interact. energy: -0.071 local terms energy: -87.527083 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -21.688 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -177.147930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.147930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.147930 (E_RNA) where: Base-Base interactions energy: -109.275 where: short stacking energy: -56.011 Base-Backbone interact. energy: 0.762 local terms energy: -68.634778 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -111.711558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.711558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.711558 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -31.744 Base-Backbone interact. energy: -0.366 local terms energy: -73.186818 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -376.259268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.259268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.259268 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -104.722 Base-Backbone interact. energy: -0.229 local terms energy: -108.290487 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -369.215996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.215996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.215996 (E_RNA) where: Base-Base interactions energy: -262.930 where: short stacking energy: -105.253 Base-Backbone interact. energy: -0.184 local terms energy: -106.102330 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -345.843484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.843484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.843484 (E_RNA) where: Base-Base interactions energy: -246.866 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.216 local terms energy: -98.760826 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -365.086956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.086956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.086956 (E_RNA) where: Base-Base interactions energy: -266.283 where: short stacking energy: -100.619 Base-Backbone interact. energy: -0.329 local terms energy: -98.475658 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -348.617470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.617470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.617470 (E_RNA) where: Base-Base interactions energy: -246.608 where: short stacking energy: -101.540 Base-Backbone interact. energy: -0.324 local terms energy: -101.685301 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -313.962332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.962332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.962332 (E_RNA) where: Base-Base interactions energy: -220.248 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.467 local terms energy: -93.246971 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -326.928770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.928770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.928770 (E_RNA) where: Base-Base interactions energy: -227.594 where: short stacking energy: -84.749 Base-Backbone interact. energy: -0.089 local terms energy: -99.246088 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -245.980033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.980033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.980033 (E_RNA) where: Base-Base interactions energy: -151.863 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.616 local terms energy: -93.500923 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -169.742184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.742184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.742184 (E_RNA) where: Base-Base interactions energy: -91.480 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.221 local terms energy: -78.041456 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -92.457016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.457016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.457016 (E_RNA) where: Base-Base interactions energy: -35.914 where: short stacking energy: -30.658 Base-Backbone interact. energy: -0.227 local terms energy: -56.316852 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: 2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -371.631658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.631658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631658 (E_RNA) where: Base-Base interactions energy: -258.177 where: short stacking energy: -101.750 Base-Backbone interact. energy: -0.133 local terms energy: -113.322401 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -363.011798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.011798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.011798 (E_RNA) where: Base-Base interactions energy: -256.880 where: short stacking energy: -93.196 Base-Backbone interact. energy: -0.443 local terms energy: -105.688203 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -355.087638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.087638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.087638 (E_RNA) where: Base-Base interactions energy: -249.006 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.161 local terms energy: -105.920123 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -349.890937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.890937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.890937 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -93.759 Base-Backbone interact. energy: -1.216 local terms energy: -94.816362 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -25.339 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -337.647630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.647630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.647630 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -105.395 Base-Backbone interact. energy: -0.134 local terms energy: -103.741381 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -342.732912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.732912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.732912 (E_RNA) where: Base-Base interactions energy: -242.415 where: short stacking energy: -84.878 Base-Backbone interact. energy: -0.293 local terms energy: -100.024306 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -304.885667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.885667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.885667 (E_RNA) where: Base-Base interactions energy: -207.569 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.396 local terms energy: -96.921092 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -241.741055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.741055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.741055 (E_RNA) where: Base-Base interactions energy: -147.814 where: short stacking energy: -65.726 Base-Backbone interact. energy: -0.318 local terms energy: -93.608731 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -120.130152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.130152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.130152 (E_RNA) where: Base-Base interactions energy: -39.061 where: short stacking energy: -34.471 Base-Backbone interact. energy: 0.279 local terms energy: -81.347616 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -172.412744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.412744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.412744 (E_RNA) where: Base-Base interactions energy: -92.451 where: short stacking energy: -39.879 Base-Backbone interact. energy: 0.958 local terms energy: -80.919800 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -370.054084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.054084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.054084 (E_RNA) where: Base-Base interactions energy: -257.879 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.920 local terms energy: -111.255915 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -366.788726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.788726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.788726 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -100.075 Base-Backbone interact. energy: 0.673 local terms energy: -104.499127 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -351.595212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.595212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.595212 (E_RNA) where: Base-Base interactions energy: -256.004 where: short stacking energy: -93.442 Base-Backbone interact. energy: -0.214 local terms energy: -95.377604 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -25.935 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -352.877900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.877900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.877900 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.184 local terms energy: -103.035888 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -16.620 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -359.394592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.394592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.394592 (E_RNA) where: Base-Base interactions energy: -255.583 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.253 local terms energy: -103.558886 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -12.995 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: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -316.478456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.478456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.478456 (E_RNA) where: Base-Base interactions energy: -222.539 where: short stacking energy: -75.502 Base-Backbone interact. energy: -0.304 local terms energy: -93.635326 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -16.472 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -316.963545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.963545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.963545 (E_RNA) where: Base-Base interactions energy: -216.932 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.173 local terms energy: -99.858162 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -244.944277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.944277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.944277 (E_RNA) where: Base-Base interactions energy: -155.859 where: short stacking energy: -71.922 Base-Backbone interact. energy: -0.162 local terms energy: -88.923264 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -21.594 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: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -116.203936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.203936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.203936 (E_RNA) where: Base-Base interactions energy: -52.957 where: short stacking energy: -41.599 Base-Backbone interact. energy: -0.442 local terms energy: -62.804772 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -173.376233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.376233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.376233 (E_RNA) where: Base-Base interactions energy: -104.276 where: short stacking energy: -54.395 Base-Backbone interact. energy: -0.667 local terms energy: -68.433493 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -11.216 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -371.685608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.685608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.685608 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.251 local terms energy: -109.263256 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.744 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: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -362.566898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.566898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.566898 (E_RNA) where: Base-Base interactions energy: -265.969 where: short stacking energy: -99.649 Base-Backbone interact. energy: -0.154 local terms energy: -96.443911 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -356.651128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.651128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.651128 (E_RNA) where: Base-Base interactions energy: -253.215 where: short stacking energy: -96.649 Base-Backbone interact. energy: -0.359 local terms energy: -103.077465 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -15.441 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -349.384103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.384103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.384103 (E_RNA) where: Base-Base interactions energy: -246.898 where: short stacking energy: -93.021 Base-Backbone interact. energy: -1.463 local terms energy: -101.022972 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -331.843892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.843892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.843892 (E_RNA) where: Base-Base interactions energy: -219.736 where: short stacking energy: -89.874 Base-Backbone interact. energy: -0.593 local terms energy: -111.514751 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -338.167965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.167965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.167965 (E_RNA) where: Base-Base interactions energy: -239.230 where: short stacking energy: -86.929 Base-Backbone interact. energy: -0.684 local terms energy: -98.254550 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -12.202 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -330.800099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.800099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.800099 (E_RNA) where: Base-Base interactions energy: -238.157 where: short stacking energy: -94.908 Base-Backbone interact. energy: -0.261 local terms energy: -92.382822 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -315.802331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.802331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.802331 (E_RNA) where: Base-Base interactions energy: -227.270 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.524 local terms energy: -88.008286 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -183.767676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.767676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.767676 (E_RNA) where: Base-Base interactions energy: -123.589 where: short stacking energy: -41.960 Base-Backbone interact. energy: 0.562 local terms energy: -60.740618 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -3.095 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: 362 Temperature: 1.350000 Total energy: -161.820488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.820488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.820488 (E_RNA) where: Base-Base interactions energy: -96.378 where: short stacking energy: -45.845 Base-Backbone interact. energy: -0.686 local terms energy: -64.756521 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -360.478328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.478328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.478328 (E_RNA) where: Base-Base interactions energy: -254.467 where: short stacking energy: -94.111 Base-Backbone interact. energy: -0.101 local terms energy: -105.909853 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -362.581341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.581341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.581341 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.212 local terms energy: -113.676414 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -27.660 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -367.089170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.089170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.089170 (E_RNA) where: Base-Base interactions energy: -258.655 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.235 local terms energy: -108.198630 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -13.461 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: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -335.871463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.871463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.871463 (E_RNA) where: Base-Base interactions energy: -236.620 where: short stacking energy: -89.351 Base-Backbone interact. energy: -0.146 local terms energy: -99.104756 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -342.521834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.521834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.521834 (E_RNA) where: Base-Base interactions energy: -244.265 where: short stacking energy: -93.202 Base-Backbone interact. energy: -0.511 local terms energy: -97.745634 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -341.860962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.860962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.860962 (E_RNA) where: Base-Base interactions energy: -240.899 where: short stacking energy: -92.847 Base-Backbone interact. energy: -0.566 local terms energy: -100.396040 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -325.182587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.182587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.182587 (E_RNA) where: Base-Base interactions energy: -237.446 where: short stacking energy: -84.453 Base-Backbone interact. energy: 1.007 local terms energy: -88.743552 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -309.924032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.924032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.924032 (E_RNA) where: Base-Base interactions energy: -217.882 where: short stacking energy: -84.749 Base-Backbone interact. energy: -1.942 local terms energy: -90.099906 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -194.681129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.681129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.681129 (E_RNA) where: Base-Base interactions energy: -122.300 where: short stacking energy: -60.721 Base-Backbone interact. energy: 1.375 local terms energy: -73.756885 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -7.790 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -110.968164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.968164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.968164 (E_RNA) where: Base-Base interactions energy: -39.019 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.400 local terms energy: -71.549022 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -368.175648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.175648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.175648 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.521 local terms energy: -114.761592 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -367.931464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.931464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.931464 (E_RNA) where: Base-Base interactions energy: -260.349 where: short stacking energy: -101.974 Base-Backbone interact. energy: -0.258 local terms energy: -107.325008 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -30.626 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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -358.352619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.352619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.352619 (E_RNA) where: Base-Base interactions energy: -260.578 where: short stacking energy: -103.212 Base-Backbone interact. energy: -0.095 local terms energy: -97.680069 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -342.237023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.237023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.237023 (E_RNA) where: Base-Base interactions energy: -246.343 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.347 local terms energy: -95.546514 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -346.738647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.738647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.738647 (E_RNA) where: Base-Base interactions energy: -241.094 where: short stacking energy: -97.013 Base-Backbone interact. energy: -1.111 local terms energy: -104.533600 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -28.450 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -341.517903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.517903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.517903 (E_RNA) where: Base-Base interactions energy: -237.156 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.236 local terms energy: -104.125510 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -12.114 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -324.531646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.531646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.531646 (E_RNA) where: Base-Base interactions energy: -236.711 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.282 local terms energy: -87.537826 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -313.807972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.807972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.807972 (E_RNA) where: Base-Base interactions energy: -223.191 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.276 local terms energy: -90.340432 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -113.519240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.519240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.519240 (E_RNA) where: Base-Base interactions energy: -42.961 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.239 local terms energy: -70.319157 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -163.380202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.380202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.380202 (E_RNA) where: Base-Base interactions energy: -84.656 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.712 local terms energy: -78.012432 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -7.891 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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -376.228653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.228653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.228653 (E_RNA) where: Base-Base interactions energy: -265.766 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.651 local terms energy: -109.811320 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -367.280715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.280715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.280715 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.681 local terms energy: -105.953085 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -364.177331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.177331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.177331 (E_RNA) where: Base-Base interactions energy: -249.939 where: short stacking energy: -95.098 Base-Backbone interact. energy: -0.339 local terms energy: -113.899429 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -337.710268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.710268 (E_RNA) where: Base-Base interactions energy: -239.973 where: short stacking energy: -99.891 Base-Backbone interact. energy: -0.090 local terms energy: -97.646736 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -339.624899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.624899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.624899 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -95.016 Base-Backbone interact. energy: -0.171 local terms energy: -101.866255 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -312.126463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.126463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.126463 (E_RNA) where: Base-Base interactions energy: -224.519 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.060 local terms energy: -87.547047 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -18.484 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -337.469267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.469267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.469267 (E_RNA) where: Base-Base interactions energy: -243.681 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.254 local terms energy: -93.533364 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -331.866402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.866402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.866402 (E_RNA) where: Base-Base interactions energy: -241.369 where: short stacking energy: -85.654 Base-Backbone interact. energy: -0.865 local terms energy: -89.631994 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -23.438 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -112.376378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.376378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.376378 (E_RNA) where: Base-Base interactions energy: -46.510 where: short stacking energy: -46.510 Base-Backbone interact. energy: 0.978 local terms energy: -66.843639 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -5.278 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -161.370359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.370359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.370359 (E_RNA) where: Base-Base interactions energy: -96.337 where: short stacking energy: -34.369 Base-Backbone interact. energy: -0.109 local terms energy: -64.924322 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -378.006644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.006644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.006644 (E_RNA) where: Base-Base interactions energy: -264.532 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.185 local terms energy: -113.289788 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -25.801 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -365.017892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.017892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.017892 (E_RNA) where: Base-Base interactions energy: -261.893 where: short stacking energy: -98.540 Base-Backbone interact. energy: -0.292 local terms energy: -102.832107 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -370.774159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.774159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.774159 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -101.719 Base-Backbone interact. energy: -2.353 local terms energy: -109.138108 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.273 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -338.049267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.049267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.049267 (E_RNA) where: Base-Base interactions energy: -235.770 where: short stacking energy: -96.958 Base-Backbone interact. energy: 0.812 local terms energy: -103.091427 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -331.362674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.362674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.362674 (E_RNA) where: Base-Base interactions energy: -231.342 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.657 local terms energy: -99.363409 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -23.167 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -329.133148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.133148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.133148 (E_RNA) where: Base-Base interactions energy: -231.490 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.162 local terms energy: -97.480321 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -336.312317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.312317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.312317 (E_RNA) where: Base-Base interactions energy: -244.432 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.857 local terms energy: -91.023592 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -331.052053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.052053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.052053 (E_RNA) where: Base-Base interactions energy: -232.652 where: short stacking energy: -82.309 Base-Backbone interact. energy: -0.271 local terms energy: -98.129377 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -172.250408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.250408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.250408 (E_RNA) where: Base-Base interactions energy: -93.334 where: short stacking energy: -41.139 Base-Backbone interact. energy: 0.307 local terms energy: -79.223567 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -5.045 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: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -122.018658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.018658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.018658 (E_RNA) where: Base-Base interactions energy: -73.675 where: short stacking energy: -46.124 Base-Backbone interact. energy: -0.319 local terms energy: -48.024192 where: bonds (distance) C4'-P energy: -9.054 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -371.816733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.816733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.816733 (E_RNA) where: Base-Base interactions energy: -253.564 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.264 local terms energy: -117.989205 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -27.814 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -373.151419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.151419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.151419 (E_RNA) where: Base-Base interactions energy: -260.829 where: short stacking energy: -95.012 Base-Backbone interact. energy: -0.393 local terms energy: -111.929307 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -363.303768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.303768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.303768 (E_RNA) where: Base-Base interactions energy: -254.053 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.245 local terms energy: -109.006289 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -328.663934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.663934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.663934 (E_RNA) where: Base-Base interactions energy: -235.416 where: short stacking energy: -88.595 Base-Backbone interact. energy: -0.341 local terms energy: -92.907510 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -328.336767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.336767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.336767 (E_RNA) where: Base-Base interactions energy: -237.257 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.151 local terms energy: -90.929397 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -315.395839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.395839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.395839 (E_RNA) where: Base-Base interactions energy: -232.907 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.635 local terms energy: -81.854143 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -310.516017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.516017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.516017 (E_RNA) where: Base-Base interactions energy: -224.580 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.393 local terms energy: -85.543832 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -311.381882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.381882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.381882 (E_RNA) where: Base-Base interactions energy: -215.621 where: short stacking energy: -87.559 Base-Backbone interact. energy: -0.058 local terms energy: -95.702110 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -176.754116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.754116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.754116 (E_RNA) where: Base-Base interactions energy: -100.614 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.155 local terms energy: -75.985730 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -101.883592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.883592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.883592 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -31.119 Base-Backbone interact. energy: -0.161 local terms energy: -60.313945 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: 4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -379.548706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.548706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.548706 (E_RNA) where: Base-Base interactions energy: -263.363 where: short stacking energy: -103.799 Base-Backbone interact. energy: -0.248 local terms energy: -115.938032 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -367.384671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.384671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.384671 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.552 local terms energy: -105.435229 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -358.620471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.620471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.620471 (E_RNA) where: Base-Base interactions energy: -250.391 where: short stacking energy: -91.348 Base-Backbone interact. energy: -0.259 local terms energy: -107.970151 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -23.088 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: 368 Temperature: 1.050000 Total energy: -350.093684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.093684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.093684 (E_RNA) where: Base-Base interactions energy: -252.063 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.429 local terms energy: -97.602284 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -315.739023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.739023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.739023 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.560 local terms energy: -90.787783 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -17.062 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -328.199374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.199374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.199374 (E_RNA) where: Base-Base interactions energy: -225.600 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.203 local terms energy: -102.396821 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -22.867 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -320.345994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.345994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.345994 (E_RNA) where: Base-Base interactions energy: -226.886 where: short stacking energy: -70.348 Base-Backbone interact. energy: -0.799 local terms energy: -92.661022 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -300.241868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.241868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.241868 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -73.216 Base-Backbone interact. energy: -0.439 local terms energy: -99.686326 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -113.911687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.911687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.911687 (E_RNA) where: Base-Base interactions energy: -49.843 where: short stacking energy: -42.976 Base-Backbone interact. energy: 4.665 local terms energy: -68.733632 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -200.864120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.864120 (E_RNA) where: Base-Base interactions energy: -122.604 where: short stacking energy: -61.528 Base-Backbone interact. energy: -0.105 local terms energy: -78.155009 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -367.745988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.745988 (E_RNA) where: Base-Base interactions energy: -257.067 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.167 local terms energy: -110.512180 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -367.261671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.261671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.261671 (E_RNA) where: Base-Base interactions energy: -249.147 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.406 local terms energy: -117.708514 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -350.083171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.083171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.083171 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.327 local terms energy: -102.301511 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -335.164220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.164220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.164220 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -92.116 Base-Backbone interact. energy: 0.644 local terms energy: -101.091963 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -25.020 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -328.138243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.138243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.138243 (E_RNA) where: Base-Base interactions energy: -230.501 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.068 local terms energy: -97.569909 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -319.768923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.768923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.768923 (E_RNA) where: Base-Base interactions energy: -233.416 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.117 local terms energy: -86.235077 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -20.385 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -319.341098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.341098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.341098 (E_RNA) where: Base-Base interactions energy: -228.621 where: short stacking energy: -82.298 Base-Backbone interact. energy: -0.610 local terms energy: -90.109540 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -314.804565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.804565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.804565 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.374 local terms energy: -85.328500 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -135.616732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.616732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.616732 (E_RNA) where: Base-Base interactions energy: -81.162 where: short stacking energy: -56.917 Base-Backbone interact. energy: 0.071 local terms energy: -54.525218 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -186.968158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.968158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.968158 (E_RNA) where: Base-Base interactions energy: -119.603 where: short stacking energy: -58.032 Base-Backbone interact. energy: -0.551 local terms energy: -66.814593 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -11.043 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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -380.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.645424 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -106.857 Base-Backbone interact. energy: -0.383 local terms energy: -117.825707 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -17.650 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -362.921730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.921730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.921730 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.155 local terms energy: -106.561007 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -27.234 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -352.837761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.837761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.837761 (E_RNA) where: Base-Base interactions energy: -253.739 where: short stacking energy: -88.445 Base-Backbone interact. energy: -1.340 local terms energy: -97.759045 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -325.778694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.778694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.778694 (E_RNA) where: Base-Base interactions energy: -229.319 where: short stacking energy: -85.300 Base-Backbone interact. energy: -0.476 local terms energy: -95.984211 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -325.438120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.438120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.438120 (E_RNA) where: Base-Base interactions energy: -231.388 where: short stacking energy: -75.982 Base-Backbone interact. energy: 0.104 local terms energy: -94.154732 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -21.526 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -325.803865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.803865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.803865 (E_RNA) where: Base-Base interactions energy: -226.364 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.160 local terms energy: -99.279559 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -326.855718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.855718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.855718 (E_RNA) where: Base-Base interactions energy: -236.981 where: short stacking energy: -93.469 Base-Backbone interact. energy: 3.443 local terms energy: -93.317938 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -322.251165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.251165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.251165 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -81.478 Base-Backbone interact. energy: -0.223 local terms energy: -91.589076 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -175.234801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.234801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.234801 (E_RNA) where: Base-Base interactions energy: -99.955 where: short stacking energy: -52.364 Base-Backbone interact. energy: -0.956 local terms energy: -74.323704 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -7.596 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: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -125.361032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.361032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.361032 (E_RNA) where: Base-Base interactions energy: -56.998 where: short stacking energy: -32.571 Base-Backbone interact. energy: 0.363 local terms energy: -68.726120 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -373.315510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.315510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.315510 (E_RNA) where: Base-Base interactions energy: -265.070 where: short stacking energy: -100.503 Base-Backbone interact. energy: -0.269 local terms energy: -107.976299 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -29.758 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -367.157060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157060 (E_RNA) where: Base-Base interactions energy: -260.057 where: short stacking energy: -98.021 Base-Backbone interact. energy: -1.420 local terms energy: -105.680046 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -352.687775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.687775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.687775 (E_RNA) where: Base-Base interactions energy: -246.747 where: short stacking energy: -88.232 Base-Backbone interact. energy: 0.073 local terms energy: -106.014176 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -16.061 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: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -332.076963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.076963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.076963 (E_RNA) where: Base-Base interactions energy: -236.463 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.730 local terms energy: -94.883425 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -327.331462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.331462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.331462 (E_RNA) where: Base-Base interactions energy: -223.530 where: short stacking energy: -89.566 Base-Backbone interact. energy: -0.214 local terms energy: -103.587342 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -333.756425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.756425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.756425 (E_RNA) where: Base-Base interactions energy: -230.424 where: short stacking energy: -92.088 Base-Backbone interact. energy: -0.160 local terms energy: -103.172116 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -328.372959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.372959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.372959 (E_RNA) where: Base-Base interactions energy: -225.995 where: short stacking energy: -87.598 Base-Backbone interact. energy: -0.355 local terms energy: -102.023622 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -26.709 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -319.440386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.440386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.440386 (E_RNA) where: Base-Base interactions energy: -217.448 where: short stacking energy: -92.395 Base-Backbone interact. energy: -0.113 local terms energy: -101.878422 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -157.004914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.004914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.004914 (E_RNA) where: Base-Base interactions energy: -76.400 where: short stacking energy: -49.708 Base-Backbone interact. energy: -0.166 local terms energy: -80.438417 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -119.367744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.367744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.367744 (E_RNA) where: Base-Base interactions energy: -56.910 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.275 local terms energy: -62.183101 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -374.697208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.697208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.697208 (E_RNA) where: Base-Base interactions energy: -262.654 where: short stacking energy: -99.955 Base-Backbone interact. energy: -1.958 local terms energy: -110.084492 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -366.772155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.772155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.772155 (E_RNA) where: Base-Base interactions energy: -257.636 where: short stacking energy: -96.669 Base-Backbone interact. energy: -1.173 local terms energy: -107.962533 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -356.421969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.421969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.421969 (E_RNA) where: Base-Base interactions energy: -245.699 where: short stacking energy: -99.626 Base-Backbone interact. energy: -0.165 local terms energy: -110.557306 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -15.047 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: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -335.321951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.321951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.321951 (E_RNA) where: Base-Base interactions energy: -240.014 where: short stacking energy: -97.629 Base-Backbone interact. energy: -0.260 local terms energy: -95.047476 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -335.345240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.345240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.345240 (E_RNA) where: Base-Base interactions energy: -225.438 where: short stacking energy: -94.674 Base-Backbone interact. energy: -2.104 local terms energy: -107.803192 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -311.375787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.375787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.375787 (E_RNA) where: Base-Base interactions energy: -214.847 where: short stacking energy: -87.802 Base-Backbone interact. energy: -0.268 local terms energy: -96.260835 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -19.265 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -327.768420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.768420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.768420 (E_RNA) where: Base-Base interactions energy: -229.516 where: short stacking energy: -82.678 Base-Backbone interact. energy: 1.726 local terms energy: -99.977890 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -15.920 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: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -335.425106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.425106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.425106 (E_RNA) where: Base-Base interactions energy: -244.051 where: short stacking energy: -89.978 Base-Backbone interact. energy: -0.239 local terms energy: -91.135446 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -23.073 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -124.790622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.790622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.790622 (E_RNA) where: Base-Base interactions energy: -54.347 where: short stacking energy: -54.347 Base-Backbone interact. energy: -0.229 local terms energy: -70.214733 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -122.880363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.880363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.880363 (E_RNA) where: Base-Base interactions energy: -60.901 where: short stacking energy: -26.637 Base-Backbone interact. energy: -0.115 local terms energy: -61.863561 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -368.387188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.387188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.387188 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.183 local terms energy: -102.460860 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -23.632 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -368.596096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.596096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.596096 (E_RNA) where: Base-Base interactions energy: -258.550 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.658 local terms energy: -109.387849 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -350.167321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.167321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.167321 (E_RNA) where: Base-Base interactions energy: -250.526 where: short stacking energy: -93.171 Base-Backbone interact. energy: -0.350 local terms energy: -99.291622 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -358.741519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.741519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.741519 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.253 local terms energy: -108.935346 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -27.942 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -326.279765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.279765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.279765 (E_RNA) where: Base-Base interactions energy: -226.520 where: short stacking energy: -86.949 Base-Backbone interact. energy: -1.215 local terms energy: -98.544359 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -14.358 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -302.799026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.799026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.799026 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -83.404 Base-Backbone interact. energy: -0.547 local terms energy: -91.547235 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -25.963 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -302.831039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.831039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.831039 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -78.544 Base-Backbone interact. energy: -0.145 local terms energy: -90.178286 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -332.070233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070233 (E_RNA) where: Base-Base interactions energy: -238.700 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.448 local terms energy: -92.921807 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -21.732 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: 373 Temperature: 1.300000 Total energy: -137.449616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.449616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.449616 (E_RNA) where: Base-Base interactions energy: -63.086 where: short stacking energy: -44.608 Base-Backbone interact. energy: 1.708 local terms energy: -76.070790 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -123.026961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.026961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.026961 (E_RNA) where: Base-Base interactions energy: -55.687 where: short stacking energy: -43.483 Base-Backbone interact. energy: -0.102 local terms energy: -67.238205 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -378.674752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.674752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.674752 (E_RNA) where: Base-Base interactions energy: -258.998 where: short stacking energy: -103.660 Base-Backbone interact. energy: -2.921 local terms energy: -116.755834 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -364.699358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.699358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.699358 (E_RNA) where: Base-Base interactions energy: -258.152 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.140 local terms energy: -106.407026 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -23.743 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: 374 Temperature: 1.000000 Total energy: -361.483172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.483172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.483172 (E_RNA) where: Base-Base interactions energy: -251.510 where: short stacking energy: -96.642 Base-Backbone interact. energy: -0.220 local terms energy: -109.752547 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -25.648 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -356.624910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.624910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.624910 (E_RNA) where: Base-Base interactions energy: -253.100 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.348 local terms energy: -103.176861 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -27.147 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -324.560599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.560599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.560599 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -88.480 Base-Backbone interact. energy: -0.154 local terms energy: -96.337385 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -19.544 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -320.795743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.795743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.795743 (E_RNA) where: Base-Base interactions energy: -221.267 where: short stacking energy: -83.276 Base-Backbone interact. energy: -1.026 local terms energy: -98.502348 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.019 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -335.038888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.038888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.038888 (E_RNA) where: Base-Base interactions energy: -238.039 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.253 local terms energy: -96.746409 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -25.764 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -307.757702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.757702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.757702 (E_RNA) where: Base-Base interactions energy: -225.542 where: short stacking energy: -76.127 Base-Backbone interact. energy: 1.721 local terms energy: -83.936693 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -17.352 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -132.069557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.069557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.069557 (E_RNA) where: Base-Base interactions energy: -60.972 where: short stacking energy: -49.418 Base-Backbone interact. energy: -0.233 local terms energy: -70.864517 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -104.357331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.357331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.357331 (E_RNA) where: Base-Base interactions energy: -45.844 where: short stacking energy: -39.336 Base-Backbone interact. energy: -0.183 local terms energy: -58.330950 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -7.752 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -371.066031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.066031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.066031 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -100.826 Base-Backbone interact. energy: 0.772 local terms energy: -107.726014 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -358.392657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.392657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.392657 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -95.980 Base-Backbone interact. energy: 0.026 local terms energy: -107.580078 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -29.011 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: 375 Temperature: 1.000000 Total energy: -352.460208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.460208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.460208 (E_RNA) where: Base-Base interactions energy: -248.005 where: short stacking energy: -89.497 Base-Backbone interact. energy: -0.197 local terms energy: -104.259052 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -23.528 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -360.410414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.410414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.410414 (E_RNA) where: Base-Base interactions energy: -259.570 where: short stacking energy: -107.334 Base-Backbone interact. energy: -0.821 local terms energy: -100.019902 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -324.618703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.618703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.618703 (E_RNA) where: Base-Base interactions energy: -236.508 where: short stacking energy: -94.024 Base-Backbone interact. energy: -0.286 local terms energy: -87.824358 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -353.325437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.325437 (E_RNA) where: Base-Base interactions energy: -249.313 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.175 local terms energy: -103.837137 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -308.242562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.242562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.242562 (E_RNA) where: Base-Base interactions energy: -218.233 where: short stacking energy: -80.953 Base-Backbone interact. energy: -0.783 local terms energy: -89.226689 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -11.372 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: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -312.880743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.880743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.880743 (E_RNA) where: Base-Base interactions energy: -221.037 where: short stacking energy: -81.907 Base-Backbone interact. energy: -1.092 local terms energy: -90.751664 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -143.721413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.721413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.721413 (E_RNA) where: Base-Base interactions energy: -68.935 where: short stacking energy: -38.943 Base-Backbone interact. energy: 0.438 local terms energy: -75.224799 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -126.672404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.672404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.672404 (E_RNA) where: Base-Base interactions energy: -59.507 where: short stacking energy: -36.423 Base-Backbone interact. energy: -0.068 local terms energy: -67.097548 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: 1.582 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -369.996824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.996824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.996824 (E_RNA) where: Base-Base interactions energy: -256.408 where: short stacking energy: -99.484 Base-Backbone interact. energy: -0.339 local terms energy: -113.249563 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -364.741062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.741062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.741062 (E_RNA) where: Base-Base interactions energy: -257.733 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.441 local terms energy: -106.567487 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -26.984 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -361.180233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.180233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.180233 (E_RNA) where: Base-Base interactions energy: -257.407 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.935 local terms energy: -102.837817 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -24.393 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: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -350.147448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.147448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.147448 (E_RNA) where: Base-Base interactions energy: -243.958 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.391 local terms energy: -105.798228 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -345.335499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.335499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.335499 (E_RNA) where: Base-Base interactions energy: -251.587 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.150 local terms energy: -93.597623 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -22.995 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -314.366167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.366167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.366167 (E_RNA) where: Base-Base interactions energy: -214.332 where: short stacking energy: -84.948 Base-Backbone interact. energy: -0.341 local terms energy: -99.692734 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -335.382127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.382127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.382127 (E_RNA) where: Base-Base interactions energy: -239.658 where: short stacking energy: -90.704 Base-Backbone interact. energy: 0.148 local terms energy: -95.872388 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -315.037118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.037118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.037118 (E_RNA) where: Base-Base interactions energy: -221.847 where: short stacking energy: -80.322 Base-Backbone interact. energy: -0.044 local terms energy: -93.145479 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -22.066 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -157.679739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.679739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.679739 (E_RNA) where: Base-Base interactions energy: -99.266 where: short stacking energy: -46.300 Base-Backbone interact. energy: -0.465 local terms energy: -57.948118 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: 1.977 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -108.325584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.325584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.325584 (E_RNA) where: Base-Base interactions energy: -49.078 where: short stacking energy: -31.611 Base-Backbone interact. energy: 2.182 local terms energy: -61.429136 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -381.158948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.158948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.158948 (E_RNA) where: Base-Base interactions energy: -270.800 where: short stacking energy: -105.422 Base-Backbone interact. energy: 0.786 local terms energy: -111.144589 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -376.886891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.886891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.886891 (E_RNA) where: Base-Base interactions energy: -268.612 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.237 local terms energy: -108.037063 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -361.844215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.844215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.844215 (E_RNA) where: Base-Base interactions energy: -247.506 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.609 local terms energy: -113.729212 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -27.179 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -350.918766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.918766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.918766 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.019 local terms energy: -103.166559 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -347.146935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.146935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.146935 (E_RNA) where: Base-Base interactions energy: -246.616 where: short stacking energy: -92.111 Base-Backbone interact. energy: -0.946 local terms energy: -99.585060 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -328.961661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.961661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.961661 (E_RNA) where: Base-Base interactions energy: -231.199 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.659 local terms energy: -97.103939 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -322.405389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.405389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.405389 (E_RNA) where: Base-Base interactions energy: -221.499 where: short stacking energy: -84.106 Base-Backbone interact. energy: -0.269 local terms energy: -100.637502 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -24.279 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -315.649591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.649591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.649591 (E_RNA) where: Base-Base interactions energy: -221.616 where: short stacking energy: -84.702 Base-Backbone interact. energy: -0.252 local terms energy: -93.781955 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -169.379671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.379671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.379671 (E_RNA) where: Base-Base interactions energy: -89.249 where: short stacking energy: -50.016 Base-Backbone interact. energy: -0.101 local terms energy: -80.028976 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -109.430917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.430917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.430917 (E_RNA) where: Base-Base interactions energy: -46.734 where: short stacking energy: -37.794 Base-Backbone interact. energy: -0.195 local terms energy: -62.501731 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -9.846 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -385.417274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.417274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.417274 (E_RNA) where: Base-Base interactions energy: -270.885 where: short stacking energy: -103.235 Base-Backbone interact. energy: -0.843 local terms energy: -113.689421 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -366.274245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.274245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.274245 (E_RNA) where: Base-Base interactions energy: -259.928 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.393 local terms energy: -105.953104 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -360.462862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.462862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.462862 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -95.395 Base-Backbone interact. energy: -0.655 local terms energy: -105.894773 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -336.658863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.658863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.658863 (E_RNA) where: Base-Base interactions energy: -241.210 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.379 local terms energy: -95.069581 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -21.191 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -348.534571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.534571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.534571 (E_RNA) where: Base-Base interactions energy: -247.710 where: short stacking energy: -95.953 Base-Backbone interact. energy: -0.133 local terms energy: -100.691570 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -333.724703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.724703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.724703 (E_RNA) where: Base-Base interactions energy: -237.303 where: short stacking energy: -100.740 Base-Backbone interact. energy: -0.174 local terms energy: -96.246780 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -306.314463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.314463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.314463 (E_RNA) where: Base-Base interactions energy: -216.704 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.713 local terms energy: -88.897933 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -312.588119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.588119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.588119 (E_RNA) where: Base-Base interactions energy: -220.088 where: short stacking energy: -80.109 Base-Backbone interact. energy: -0.487 local terms energy: -92.013126 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -22.063 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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -112.659383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.659383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.659383 (E_RNA) where: Base-Base interactions energy: -46.740 where: short stacking energy: -36.376 Base-Backbone interact. energy: -0.715 local terms energy: -65.204780 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -104.592466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.592466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.592466 (E_RNA) where: Base-Base interactions energy: -36.634 where: short stacking energy: -36.634 Base-Backbone interact. energy: -0.216 local terms energy: -67.743165 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -371.773176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.773176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.773176 (E_RNA) where: Base-Base interactions energy: -266.456 where: short stacking energy: -102.226 Base-Backbone interact. energy: -0.583 local terms energy: -104.734887 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -374.717795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.717795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717795 (E_RNA) where: Base-Base interactions energy: -261.246 where: short stacking energy: -99.261 Base-Backbone interact. energy: 0.225 local terms energy: -113.697444 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -366.078606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.078606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.078606 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -97.454 Base-Backbone interact. energy: -0.761 local terms energy: -111.434358 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -357.097257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.097257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.097257 (E_RNA) where: Base-Base interactions energy: -261.099 where: short stacking energy: -87.673 Base-Backbone interact. energy: -0.297 local terms energy: -95.702137 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -346.293953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.293953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.293953 (E_RNA) where: Base-Base interactions energy: -242.911 where: short stacking energy: -93.010 Base-Backbone interact. energy: -0.239 local terms energy: -103.144233 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -21.076 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: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -318.358733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.358733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.358733 (E_RNA) where: Base-Base interactions energy: -224.565 where: short stacking energy: -91.850 Base-Backbone interact. energy: 0.061 local terms energy: -93.855397 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -23.541 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -307.722996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.722996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.722996 (E_RNA) where: Base-Base interactions energy: -206.693 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.524 local terms energy: -100.506790 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -290.244793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.244793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.244793 (E_RNA) where: Base-Base interactions energy: -206.186 where: short stacking energy: -88.207 Base-Backbone interact. energy: -0.242 local terms energy: -83.816312 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -110.975840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.975840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.975840 (E_RNA) where: Base-Base interactions energy: -41.891 where: short stacking energy: -37.164 Base-Backbone interact. energy: -0.213 local terms energy: -68.871797 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -11.415 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: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -102.464086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.464086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.464086 (E_RNA) where: Base-Base interactions energy: -34.409 where: short stacking energy: -30.699 Base-Backbone interact. energy: -0.354 local terms energy: -67.700827 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: 3.491 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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -370.450788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.450788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.450788 (E_RNA) where: Base-Base interactions energy: -257.799 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.353 local terms energy: -112.298928 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -368.890226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.890226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.890226 (E_RNA) where: Base-Base interactions energy: -258.206 where: short stacking energy: -92.587 Base-Backbone interact. energy: 0.263 local terms energy: -110.947731 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -360.665623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.665623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.665623 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -99.351 Base-Backbone interact. energy: -0.787 local terms energy: -97.253179 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -21.945 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: 380 Temperature: 1.050000 Total energy: -353.555764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.555764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.555764 (E_RNA) where: Base-Base interactions energy: -250.659 where: short stacking energy: -100.191 Base-Backbone interact. energy: -0.294 local terms energy: -102.602396 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -10.765 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -345.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.364928 (E_RNA) where: Base-Base interactions energy: -232.086 where: short stacking energy: -91.179 Base-Backbone interact. energy: 1.420 local terms energy: -114.699579 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -26.707 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -349.584038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.584038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.584038 (E_RNA) where: Base-Base interactions energy: -258.603 where: short stacking energy: -99.364 Base-Backbone interact. energy: -1.239 local terms energy: -89.742314 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -291.819708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.819708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.819708 (E_RNA) where: Base-Base interactions energy: -208.375 where: short stacking energy: -80.383 Base-Backbone interact. energy: 0.210 local terms energy: -83.655263 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -297.291229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.291229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.291229 (E_RNA) where: Base-Base interactions energy: -204.425 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.149 local terms energy: -92.716947 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -122.265958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.265958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.265958 (E_RNA) where: Base-Base interactions energy: -49.593 where: short stacking energy: -49.593 Base-Backbone interact. energy: -0.338 local terms energy: -72.334724 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -133.874061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.874061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.874061 (E_RNA) where: Base-Base interactions energy: -75.630 where: short stacking energy: -34.787 Base-Backbone interact. energy: 0.846 local terms energy: -59.090460 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: 3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -373.716153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.716153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716153 (E_RNA) where: Base-Base interactions energy: -261.886 where: short stacking energy: -100.735 Base-Backbone interact. energy: -0.343 local terms energy: -111.487153 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -29.143 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -366.480995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.480995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.480995 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.765 local terms energy: -111.010322 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -22.222 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -353.442131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.442131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.442131 (E_RNA) where: Base-Base interactions energy: -250.714 where: short stacking energy: -95.845 Base-Backbone interact. energy: -0.206 local terms energy: -102.523071 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -350.340207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.340207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.340207 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -93.637 Base-Backbone interact. energy: -0.476 local terms energy: -96.946591 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -355.008745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.008745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.008745 (E_RNA) where: Base-Base interactions energy: -249.715 where: short stacking energy: -95.557 Base-Backbone interact. energy: -0.091 local terms energy: -105.202624 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -26.827 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -347.559249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.559249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.559249 (E_RNA) where: Base-Base interactions energy: -244.592 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.325 local terms energy: -102.642529 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -303.500432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.500432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.500432 (E_RNA) where: Base-Base interactions energy: -214.295 where: short stacking energy: -83.756 Base-Backbone interact. energy: 0.103 local terms energy: -89.308603 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -289.434080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.434080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.434080 (E_RNA) where: Base-Base interactions energy: -199.796 where: short stacking energy: -86.121 Base-Backbone interact. energy: -0.055 local terms energy: -89.583183 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -165.505021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.505021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.505021 (E_RNA) where: Base-Base interactions energy: -96.958 where: short stacking energy: -49.375 Base-Backbone interact. energy: -0.062 local terms energy: -68.485614 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -109.130581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.130581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.130581 (E_RNA) where: Base-Base interactions energy: -41.760 where: short stacking energy: -36.520 Base-Backbone interact. energy: -0.395 local terms energy: -66.975775 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -369.029048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.029048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.029048 (E_RNA) where: Base-Base interactions energy: -262.871 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.589 local terms energy: -105.568152 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -16.764 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -367.867605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.867605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.867605 (E_RNA) where: Base-Base interactions energy: -257.379 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.662 local terms energy: -109.826789 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -26.385 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -364.127568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.127568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.127568 (E_RNA) where: Base-Base interactions energy: -253.418 where: short stacking energy: -98.706 Base-Backbone interact. energy: -0.326 local terms energy: -110.384531 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -343.608169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.608169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.608169 (E_RNA) where: Base-Base interactions energy: -241.360 where: short stacking energy: -90.111 Base-Backbone interact. energy: -0.477 local terms energy: -101.770392 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -345.732956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.732956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.732956 (E_RNA) where: Base-Base interactions energy: -254.176 where: short stacking energy: -95.469 Base-Backbone interact. energy: -0.251 local terms energy: -91.306281 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -25.142 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -338.401836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.401836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.401836 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -85.475 Base-Backbone interact. energy: 0.126 local terms energy: -97.935318 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -19.937 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -294.227320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.227320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.227320 (E_RNA) where: Base-Base interactions energy: -207.651 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.431 local terms energy: -86.145504 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -10.103 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: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -312.403248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.403248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.403248 (E_RNA) where: Base-Base interactions energy: -214.159 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.691 local terms energy: -97.552942 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -18.360 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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -171.686406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.686406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.686406 (E_RNA) where: Base-Base interactions energy: -96.222 where: short stacking energy: -44.723 Base-Backbone interact. energy: 2.816 local terms energy: -78.280867 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -111.876036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.876036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.876036 (E_RNA) where: Base-Base interactions energy: -41.752 where: short stacking energy: -33.008 Base-Backbone interact. energy: -0.212 local terms energy: -69.911507 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -0.480 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: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -387.717603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.717603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.717603 (E_RNA) where: Base-Base interactions energy: -278.695 where: short stacking energy: -106.942 Base-Backbone interact. energy: -0.862 local terms energy: -108.160838 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -365.653345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.653345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.653345 (E_RNA) where: Base-Base interactions energy: -256.222 where: short stacking energy: -100.918 Base-Backbone interact. energy: -0.588 local terms energy: -108.843062 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -360.718564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.718564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.718564 (E_RNA) where: Base-Base interactions energy: -251.125 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.957 local terms energy: -108.636678 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -359.931893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.931893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.931893 (E_RNA) where: Base-Base interactions energy: -257.470 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.476 local terms energy: -101.985327 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -344.193820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.193820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.193820 (E_RNA) where: Base-Base interactions energy: -242.966 where: short stacking energy: -101.146 Base-Backbone interact. energy: -0.667 local terms energy: -100.560749 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -27.801 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: 383 Temperature: 1.150000 Total energy: -322.482209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.482209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.482209 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -97.205 Base-Backbone interact. energy: -0.176 local terms energy: -102.178368 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -291.718235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.718235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.718235 (E_RNA) where: Base-Base interactions energy: -195.000 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.171 local terms energy: -96.547009 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -279.855493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.855493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.855493 (E_RNA) where: Base-Base interactions energy: -199.128 where: short stacking energy: -79.169 Base-Backbone interact. energy: -0.524 local terms energy: -80.203661 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -191.544766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.544766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.544766 (E_RNA) where: Base-Base interactions energy: -103.905 where: short stacking energy: -56.301 Base-Backbone interact. energy: -0.084 local terms energy: -87.556224 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -102.135056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.135056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.135056 (E_RNA) where: Base-Base interactions energy: -42.195 where: short stacking energy: -36.832 Base-Backbone interact. energy: -0.545 local terms energy: -59.395466 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -13.027 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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -371.811065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.811065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.811065 (E_RNA) where: Base-Base interactions energy: -264.799 where: short stacking energy: -98.098 Base-Backbone interact. energy: -0.368 local terms energy: -106.644025 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -27.346 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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -373.514764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.514764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.514764 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -100.140 Base-Backbone interact. energy: -0.813 local terms energy: -103.880844 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -27.504 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -361.539753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.539753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.539753 (E_RNA) where: Base-Base interactions energy: -248.960 where: short stacking energy: -97.879 Base-Backbone interact. energy: -0.974 local terms energy: -111.606122 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -27.833 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -357.043630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.043630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.043630 (E_RNA) where: Base-Base interactions energy: -254.389 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.516 local terms energy: -102.138787 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -347.151379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.151379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.151379 (E_RNA) where: Base-Base interactions energy: -246.832 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.671 local terms energy: -99.648134 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -321.709014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.709014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.709014 (E_RNA) where: Base-Base interactions energy: -228.078 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.373 local terms energy: -93.257314 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -25.296 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -296.103496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.103496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.103496 (E_RNA) where: Base-Base interactions energy: -202.179 where: short stacking energy: -83.076 Base-Backbone interact. energy: 0.146 local terms energy: -94.070481 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -301.756162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.756162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.756162 (E_RNA) where: Base-Base interactions energy: -207.205 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.255 local terms energy: -94.296438 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -168.902168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.902168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.902168 (E_RNA) where: Base-Base interactions energy: -95.518 where: short stacking energy: -54.412 Base-Backbone interact. energy: -0.115 local terms energy: -73.269720 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -111.623770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623770 (E_RNA) where: Base-Base interactions energy: -43.092 where: short stacking energy: -39.586 Base-Backbone interact. energy: 0.331 local terms energy: -68.862817 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -370.881479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.881479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.881479 (E_RNA) where: Base-Base interactions energy: -260.491 where: short stacking energy: -104.861 Base-Backbone interact. energy: -0.772 local terms energy: -109.619024 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -365.882705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.882705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.882705 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.797 local terms energy: -95.937763 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -362.294330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.294330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.294330 (E_RNA) where: Base-Base interactions energy: -256.359 where: short stacking energy: -95.870 Base-Backbone interact. energy: -0.844 local terms energy: -105.092008 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -343.516388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.516388 (E_RNA) where: Base-Base interactions energy: -238.498 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.151 local terms energy: -104.866767 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -354.834007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.834007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.834007 (E_RNA) where: Base-Base interactions energy: -253.022 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.298 local terms energy: -101.514201 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -319.142083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.142083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.142083 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -79.981 Base-Backbone interact. energy: -0.476 local terms energy: -93.184696 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -22.672 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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -325.153236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.153236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.153236 (E_RNA) where: Base-Base interactions energy: -232.804 where: short stacking energy: -85.582 Base-Backbone interact. energy: 2.190 local terms energy: -94.539261 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -246.523423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.523423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.523423 (E_RNA) where: Base-Base interactions energy: -167.501 where: short stacking energy: -71.914 Base-Backbone interact. energy: 0.726 local terms energy: -79.748142 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -190.398131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.398131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.398131 (E_RNA) where: Base-Base interactions energy: -104.113 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.334 local terms energy: -85.951508 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -100.308983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.308983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.308983 (E_RNA) where: Base-Base interactions energy: -33.306 where: short stacking energy: -33.950 Base-Backbone interact. energy: -0.251 local terms energy: -66.751766 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -375.736030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.736030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.736030 (E_RNA) where: Base-Base interactions energy: -268.479 where: short stacking energy: -103.421 Base-Backbone interact. energy: 0.005 local terms energy: -107.262379 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -361.967072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.967072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.967072 (E_RNA) where: Base-Base interactions energy: -253.652 where: short stacking energy: -107.074 Base-Backbone interact. energy: 0.058 local terms energy: -108.373333 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -360.903992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903992 (E_RNA) where: Base-Base interactions energy: -261.829 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.152 local terms energy: -98.922497 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -348.467416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.467416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.467416 (E_RNA) where: Base-Base interactions energy: -247.238 where: short stacking energy: -103.947 Base-Backbone interact. energy: 0.095 local terms energy: -101.324255 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -25.339 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -355.417691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.417691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.417691 (E_RNA) where: Base-Base interactions energy: -252.674 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.694 local terms energy: -102.049694 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -26.871 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: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -330.775988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.775988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.775988 (E_RNA) where: Base-Base interactions energy: -232.933 where: short stacking energy: -89.957 Base-Backbone interact. energy: -0.581 local terms energy: -97.262530 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -15.806 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -327.973733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.973733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.973733 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -87.187 Base-Backbone interact. energy: -0.605 local terms energy: -90.053254 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -254.666842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.666842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.666842 (E_RNA) where: Base-Base interactions energy: -174.307 where: short stacking energy: -63.380 Base-Backbone interact. energy: -0.867 local terms energy: -79.492889 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -13.028 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: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -167.175989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.175989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.175989 (E_RNA) where: Base-Base interactions energy: -102.331 where: short stacking energy: -49.651 Base-Backbone interact. energy: 0.755 local terms energy: -65.599993 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -8.647 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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -102.791657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.791657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.791657 (E_RNA) where: Base-Base interactions energy: -34.477 where: short stacking energy: -26.680 Base-Backbone interact. energy: -0.213 local terms energy: -68.100881 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -371.617127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.617127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.617127 (E_RNA) where: Base-Base interactions energy: -250.934 where: short stacking energy: -99.315 Base-Backbone interact. energy: -0.463 local terms energy: -120.220311 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -29.793 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -369.389515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.389515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.389515 (E_RNA) where: Base-Base interactions energy: -252.723 where: short stacking energy: -91.985 Base-Backbone interact. energy: -0.759 local terms energy: -115.908054 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -27.361 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: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -350.861745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.861745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.861745 (E_RNA) where: Base-Base interactions energy: -248.901 where: short stacking energy: -89.231 Base-Backbone interact. energy: -1.257 local terms energy: -100.702945 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -24.078 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: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -363.335709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.335709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.335709 (E_RNA) where: Base-Base interactions energy: -248.364 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.277 local terms energy: -114.694089 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -348.026899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.026899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.026899 (E_RNA) where: Base-Base interactions energy: -249.438 where: short stacking energy: -100.692 Base-Backbone interact. energy: -2.206 local terms energy: -96.383037 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -339.170526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.170526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.170526 (E_RNA) where: Base-Base interactions energy: -246.611 where: short stacking energy: -84.974 Base-Backbone interact. energy: -0.397 local terms energy: -92.163174 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -310.382001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.382001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.382001 (E_RNA) where: Base-Base interactions energy: -220.800 where: short stacking energy: -86.052 Base-Backbone interact. energy: -0.267 local terms energy: -89.315430 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -16.556 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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -263.385039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.385039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.385039 (E_RNA) where: Base-Base interactions energy: -175.169 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.934 local terms energy: -87.282129 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -155.257518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.257518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.257518 (E_RNA) where: Base-Base interactions energy: -83.959 where: short stacking energy: -44.182 Base-Backbone interact. energy: -0.598 local terms energy: -70.700610 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -110.735003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.735003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.735003 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -37.128 Base-Backbone interact. energy: -0.330 local terms energy: -71.590109 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -367.727302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.727302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.727302 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -101.045 Base-Backbone interact. energy: -0.742 local terms energy: -105.943015 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -26.965 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -364.368137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.368137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.368137 (E_RNA) where: Base-Base interactions energy: -254.468 where: short stacking energy: -100.645 Base-Backbone interact. energy: -0.267 local terms energy: -109.633539 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -352.879989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.879989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.879989 (E_RNA) where: Base-Base interactions energy: -251.981 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.322 local terms energy: -100.576243 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -357.887720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.887720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.887720 (E_RNA) where: Base-Base interactions energy: -255.540 where: short stacking energy: -101.683 Base-Backbone interact. energy: -0.546 local terms energy: -101.801508 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -27.779 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: 388 Temperature: 1.100000 Total energy: -329.858213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.858213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.858213 (E_RNA) where: Base-Base interactions energy: -233.138 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.303 local terms energy: -96.417771 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -325.030948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.030948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.030948 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -91.581 Base-Backbone interact. energy: -0.964 local terms energy: -92.409048 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -325.341145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.341145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.341145 (E_RNA) where: Base-Base interactions energy: -234.652 where: short stacking energy: -83.308 Base-Backbone interact. energy: -1.590 local terms energy: -89.099288 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -18.633 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -261.838883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.838883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.838883 (E_RNA) where: Base-Base interactions energy: -177.665 where: short stacking energy: -77.907 Base-Backbone interact. energy: -0.326 local terms energy: -83.847690 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -125.895125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.895125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.895125 (E_RNA) where: Base-Base interactions energy: -58.943 where: short stacking energy: -40.169 Base-Backbone interact. energy: -0.165 local terms energy: -66.787223 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -163.490860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.490860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.490860 (E_RNA) where: Base-Base interactions energy: -84.685 where: short stacking energy: -47.408 Base-Backbone interact. energy: -0.364 local terms energy: -78.441599 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -368.459371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.459371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.459371 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.193 local terms energy: -110.404604 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -358.790645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.790645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.790645 (E_RNA) where: Base-Base interactions energy: -256.200 where: short stacking energy: -96.587 Base-Backbone interact. energy: -0.357 local terms energy: -102.233140 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -369.000101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.000101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.000101 (E_RNA) where: Base-Base interactions energy: -251.610 where: short stacking energy: -93.099 Base-Backbone interact. energy: -1.126 local terms energy: -116.264737 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -363.100352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.100352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.100352 (E_RNA) where: Base-Base interactions energy: -257.415 where: short stacking energy: -91.428 Base-Backbone interact. energy: -0.221 local terms energy: -105.464707 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -347.231232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.231232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.231232 (E_RNA) where: Base-Base interactions energy: -244.885 where: short stacking energy: -82.420 Base-Backbone interact. energy: -1.034 local terms energy: -101.312320 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -21.188 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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -325.831957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.831957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.831957 (E_RNA) where: Base-Base interactions energy: -229.879 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.535 local terms energy: -95.418301 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -328.691880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.691880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.691880 (E_RNA) where: Base-Base interactions energy: -230.949 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.561 local terms energy: -97.182778 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -250.484175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.484175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.484175 (E_RNA) where: Base-Base interactions energy: -165.926 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.717 local terms energy: -83.840967 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -133.196754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.196754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.196754 (E_RNA) where: Base-Base interactions energy: -75.567 where: short stacking energy: -44.243 Base-Backbone interact. energy: 1.826 local terms energy: -59.455822 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: 0.302 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: 389 Temperature: 1.350000 Total energy: -100.386637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.386637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.386637 (E_RNA) where: Base-Base interactions energy: -33.828 where: short stacking energy: -21.973 Base-Backbone interact. energy: -0.266 local terms energy: -66.292616 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: 6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -374.237933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.237933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.237933 (E_RNA) where: Base-Base interactions energy: -268.162 where: short stacking energy: -102.449 Base-Backbone interact. energy: 0.235 local terms energy: -106.311224 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -361.848866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.848866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.848866 (E_RNA) where: Base-Base interactions energy: -251.229 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.222 local terms energy: -110.397454 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -27.170 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -357.802164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.802164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.802164 (E_RNA) where: Base-Base interactions energy: -247.512 where: short stacking energy: -91.226 Base-Backbone interact. energy: -0.125 local terms energy: -110.165032 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -29.548 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -356.976866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.976866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.976866 (E_RNA) where: Base-Base interactions energy: -249.036 where: short stacking energy: -94.806 Base-Backbone interact. energy: -0.175 local terms energy: -107.765604 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -22.637 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -340.584238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.584238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.584238 (E_RNA) where: Base-Base interactions energy: -242.933 where: short stacking energy: -81.513 Base-Backbone interact. energy: -1.571 local terms energy: -96.079977 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -22.324 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -311.919948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.919948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.919948 (E_RNA) where: Base-Base interactions energy: -219.842 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.446 local terms energy: -91.631405 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -339.008144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.008144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.008144 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -90.303 Base-Backbone interact. energy: -0.344 local terms energy: -102.957932 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -23.186 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -257.181016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.181016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.181016 (E_RNA) where: Base-Base interactions energy: -170.094 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.860 local terms energy: -86.226852 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -127.945944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.945944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.945944 (E_RNA) where: Base-Base interactions energy: -55.243 where: short stacking energy: -52.033 Base-Backbone interact. energy: -0.549 local terms energy: -72.154712 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -8.408 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -127.177112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.177112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.177112 (E_RNA) where: Base-Base interactions energy: -68.920 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.615 local terms energy: -57.642157 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: 3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -376.739831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.739831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.739831 (E_RNA) where: Base-Base interactions energy: -265.876 where: short stacking energy: -106.499 Base-Backbone interact. energy: -0.493 local terms energy: -110.370244 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -27.004 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -361.121957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.121957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.121957 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -102.264 Base-Backbone interact. energy: 0.729 local terms energy: -104.196299 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -356.070442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.070442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.070442 (E_RNA) where: Base-Base interactions energy: -251.330 where: short stacking energy: -95.651 Base-Backbone interact. energy: -0.514 local terms energy: -104.226516 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -364.915082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.915082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.915082 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -96.492 Base-Backbone interact. energy: -0.711 local terms energy: -111.840407 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -352.229659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.229659 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -94.158 Base-Backbone interact. energy: -0.598 local terms energy: -100.665493 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -12.658 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -329.157030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.157030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.157030 (E_RNA) where: Base-Base interactions energy: -236.122 where: short stacking energy: -83.830 Base-Backbone interact. energy: 0.721 local terms energy: -93.755861 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -321.703351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.703351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.703351 (E_RNA) where: Base-Base interactions energy: -222.126 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.217 local terms energy: -99.360349 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -282.196277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.196277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.196277 (E_RNA) where: Base-Base interactions energy: -200.820 where: short stacking energy: -73.832 Base-Backbone interact. energy: 0.171 local terms energy: -81.546850 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -13.276 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -112.615160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.615160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.615160 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -43.724 Base-Backbone interact. energy: -0.436 local terms energy: -66.257865 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -102.876375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.876375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.876375 (E_RNA) where: Base-Base interactions energy: -36.124 where: short stacking energy: -34.983 Base-Backbone interact. energy: -0.369 local terms energy: -66.383597 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -369.737313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.737313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.737313 (E_RNA) where: Base-Base interactions energy: -255.450 where: short stacking energy: -97.545 Base-Backbone interact. energy: -0.612 local terms energy: -113.675652 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -360.426713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.426713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.426713 (E_RNA) where: Base-Base interactions energy: -247.734 where: short stacking energy: -106.210 Base-Backbone interact. energy: -0.069 local terms energy: -112.623975 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -17.045 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: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -363.506565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.506565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.506565 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -106.194 Base-Backbone interact. energy: -1.193 local terms energy: -106.084973 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -27.779 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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -360.374400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.374400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.374400 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -101.043 Base-Backbone interact. energy: -0.520 local terms energy: -107.781168 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -348.084405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.084405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.084405 (E_RNA) where: Base-Base interactions energy: -249.528 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.141 local terms energy: -98.414533 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -24.441 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -328.480333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.480333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.480333 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.658 local terms energy: -100.311370 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -19.742 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -331.191744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.191744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.191744 (E_RNA) where: Base-Base interactions energy: -235.101 where: short stacking energy: -89.790 Base-Backbone interact. energy: -1.676 local terms energy: -94.415504 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -286.097743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.097743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.097743 (E_RNA) where: Base-Base interactions energy: -191.657 where: short stacking energy: -75.431 Base-Backbone interact. energy: -0.279 local terms energy: -94.161773 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -111.844058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.844058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.844058 (E_RNA) where: Base-Base interactions energy: -55.150 where: short stacking energy: -49.353 Base-Backbone interact. energy: -0.324 local terms energy: -56.369883 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -6.054 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -5.688 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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -115.729022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.729022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.729022 (E_RNA) where: Base-Base interactions energy: -61.770 where: short stacking energy: -31.743 Base-Backbone interact. energy: -0.413 local terms energy: -53.546517 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: 2.764 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -366.876701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.876701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.876701 (E_RNA) where: Base-Base interactions energy: -262.255 where: short stacking energy: -101.950 Base-Backbone interact. energy: -0.531 local terms energy: -104.090681 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -358.612599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.612599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.612599 (E_RNA) where: Base-Base interactions energy: -251.511 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.490 local terms energy: -106.611293 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -26.199 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -358.489931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.489931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.489931 (E_RNA) where: Base-Base interactions energy: -242.290 where: short stacking energy: -104.816 Base-Backbone interact. energy: -0.180 local terms energy: -116.019974 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -34.544 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -362.890326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.890326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.890326 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.866 local terms energy: -104.188428 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -349.405615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.405615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.405615 (E_RNA) where: Base-Base interactions energy: -245.310 where: short stacking energy: -95.910 Base-Backbone interact. energy: -0.279 local terms energy: -103.816568 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -325.471098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.471098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.471098 (E_RNA) where: Base-Base interactions energy: -234.360 where: short stacking energy: -97.350 Base-Backbone interact. energy: -0.852 local terms energy: -90.259414 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -21.428 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -307.580869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.580869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.580869 (E_RNA) where: Base-Base interactions energy: -211.851 where: short stacking energy: -87.972 Base-Backbone interact. energy: 0.267 local terms energy: -95.997529 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -14.179 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -281.488109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.488109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.488109 (E_RNA) where: Base-Base interactions energy: -183.533 where: short stacking energy: -76.405 Base-Backbone interact. energy: -0.182 local terms energy: -97.772958 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -115.043832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.043832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.043832 (E_RNA) where: Base-Base interactions energy: -44.620 where: short stacking energy: -37.203 Base-Backbone interact. energy: -0.420 local terms energy: -70.003657 where: bonds (distance) C4'-P energy: -8.421 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -4.626 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -108.904254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.904254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.904254 (E_RNA) where: Base-Base interactions energy: -48.890 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.499 local terms energy: -59.515684 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -9.913 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -366.175891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.175891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.175891 (E_RNA) where: Base-Base interactions energy: -251.510 where: short stacking energy: -98.609 Base-Backbone interact. energy: -0.473 local terms energy: -114.193034 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -367.453299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.453299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.453299 (E_RNA) where: Base-Base interactions energy: -248.241 where: short stacking energy: -94.544 Base-Backbone interact. energy: -0.693 local terms energy: -118.519390 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -379.559094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.559094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.559094 (E_RNA) where: Base-Base interactions energy: -270.000 where: short stacking energy: -98.718 Base-Backbone interact. energy: -0.349 local terms energy: -109.209624 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -355.154538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.154538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.154538 (E_RNA) where: Base-Base interactions energy: -248.722 where: short stacking energy: -99.082 Base-Backbone interact. energy: -0.401 local terms energy: -106.030784 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -340.562439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.562439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.562439 (E_RNA) where: Base-Base interactions energy: -239.717 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.334 local terms energy: -100.511544 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -12.538 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: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -348.325189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.325189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.325189 (E_RNA) where: Base-Base interactions energy: -243.869 where: short stacking energy: -93.610 Base-Backbone interact. energy: -0.091 local terms energy: -104.365630 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -319.529008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.529008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.529008 (E_RNA) where: Base-Base interactions energy: -224.600 where: short stacking energy: -85.990 Base-Backbone interact. energy: -0.413 local terms energy: -94.516059 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -26.481 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -271.332266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.332266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.332266 (E_RNA) where: Base-Base interactions energy: -187.901 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.394 local terms energy: -83.036801 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -121.834340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.834340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.834340 (E_RNA) where: Base-Base interactions energy: -59.520 where: short stacking energy: -26.297 Base-Backbone interact. energy: -0.568 local terms energy: -61.745991 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: 0.149 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: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -116.092310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.092310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.092310 (E_RNA) where: Base-Base interactions energy: -44.685 where: short stacking energy: -44.124 Base-Backbone interact. energy: -0.184 local terms energy: -71.222885 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -6.062 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -363.664702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.664702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.664702 (E_RNA) where: Base-Base interactions energy: -256.218 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.183 local terms energy: -107.263646 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -368.224781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.224781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.224781 (E_RNA) where: Base-Base interactions energy: -259.391 where: short stacking energy: -102.562 Base-Backbone interact. energy: 0.123 local terms energy: -108.956895 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -358.378481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.378481 (E_RNA) where: Base-Base interactions energy: -260.989 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.504 local terms energy: -96.885460 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -338.084946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.084946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.084946 (E_RNA) where: Base-Base interactions energy: -235.900 where: short stacking energy: -87.282 Base-Backbone interact. energy: -0.442 local terms energy: -101.743429 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -21.123 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -334.286768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.286768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.286768 (E_RNA) where: Base-Base interactions energy: -234.188 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.847 local terms energy: -99.251764 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -18.648 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -348.302173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.302173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.302173 (E_RNA) where: Base-Base interactions energy: -251.632 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.241 local terms energy: -96.429307 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -24.134 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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -307.693163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.693163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.693163 (E_RNA) where: Base-Base interactions energy: -213.674 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.094 local terms energy: -93.925304 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -23.309 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: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -296.373728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.373728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.373728 (E_RNA) where: Base-Base interactions energy: -208.096 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.594 local terms energy: -87.684125 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -119.181836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.181836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.181836 (E_RNA) where: Base-Base interactions energy: -47.529 where: short stacking energy: -39.681 Base-Backbone interact. energy: -0.172 local terms energy: -71.481624 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -108.335654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.335654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.335654 (E_RNA) where: Base-Base interactions energy: -48.164 where: short stacking energy: -42.982 Base-Backbone interact. energy: 0.557 local terms energy: -60.728961 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -379.562242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.562242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.562242 (E_RNA) where: Base-Base interactions energy: -260.106 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.163 local terms energy: -119.293029 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -19.531 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -363.000591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.000591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.000591 (E_RNA) where: Base-Base interactions energy: -250.984 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.225 local terms energy: -111.791643 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -355.251397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.251397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.251397 (E_RNA) where: Base-Base interactions energy: -249.079 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.499 local terms energy: -105.673942 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -355.816178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.816178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.816178 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.245 local terms energy: -107.769892 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -329.434120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.434120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.434120 (E_RNA) where: Base-Base interactions energy: -236.173 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.329 local terms energy: -92.931411 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -324.355496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.355496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.355496 (E_RNA) where: Base-Base interactions energy: -227.918 where: short stacking energy: -79.045 Base-Backbone interact. energy: -0.886 local terms energy: -95.551945 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -25.089 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -280.362050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.362050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.362050 (E_RNA) where: Base-Base interactions energy: -190.400 where: short stacking energy: -68.713 Base-Backbone interact. energy: -0.310 local terms energy: -89.652562 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -287.913370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.913370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.913370 (E_RNA) where: Base-Base interactions energy: -196.184 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.775 local terms energy: -90.954640 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -21.448 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -110.760162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.760162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.760162 (E_RNA) where: Base-Base interactions energy: -44.985 where: short stacking energy: -32.850 Base-Backbone interact. energy: 0.343 local terms energy: -66.118029 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -111.492455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.492455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.492455 (E_RNA) where: Base-Base interactions energy: -52.116 where: short stacking energy: -36.953 Base-Backbone interact. energy: -0.380 local terms energy: -58.996651 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -0.366 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: 397 Temperature: 0.900000 Total energy: -361.543122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.543122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.543122 (E_RNA) where: Base-Base interactions energy: -251.293 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.484 local terms energy: -109.766308 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -352.341520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.341520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.341520 (E_RNA) where: Base-Base interactions energy: -244.667 where: short stacking energy: -103.763 Base-Backbone interact. energy: -0.201 local terms energy: -107.473041 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -362.137079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.137079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.137079 (E_RNA) where: Base-Base interactions energy: -254.459 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.637 local terms energy: -107.041210 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -26.206 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -350.577350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.577350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.577350 (E_RNA) where: Base-Base interactions energy: -245.730 where: short stacking energy: -93.702 Base-Backbone interact. energy: -0.532 local terms energy: -104.315232 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -23.373 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -328.336590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.336590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.336590 (E_RNA) where: Base-Base interactions energy: -230.701 where: short stacking energy: -91.186 Base-Backbone interact. energy: 0.282 local terms energy: -97.917403 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -308.666159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.666159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.666159 (E_RNA) where: Base-Base interactions energy: -209.227 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.345 local terms energy: -99.093832 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -20.997 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -332.027750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.027750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.027750 (E_RNA) where: Base-Base interactions energy: -229.172 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.177 local terms energy: -102.679290 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -271.582091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.582091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.582091 (E_RNA) where: Base-Base interactions energy: -185.427 where: short stacking energy: -77.078 Base-Backbone interact. energy: -0.456 local terms energy: -85.699778 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -22.991 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -114.594962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.594962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.594962 (E_RNA) where: Base-Base interactions energy: -44.623 where: short stacking energy: -40.001 Base-Backbone interact. energy: 1.176 local terms energy: -71.148691 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.729 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -115.067865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.067865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.067865 (E_RNA) where: Base-Base interactions energy: -51.170 where: short stacking energy: -51.170 Base-Backbone interact. energy: -0.468 local terms energy: -63.430607 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -368.605794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.605794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.605794 (E_RNA) where: Base-Base interactions energy: -266.255 where: short stacking energy: -99.441 Base-Backbone interact. energy: -0.205 local terms energy: -102.145525 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -368.601988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.601988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.601988 (E_RNA) where: Base-Base interactions energy: -253.567 where: short stacking energy: -93.430 Base-Backbone interact. energy: -0.361 local terms energy: -114.673849 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -348.254321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.254321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.254321 (E_RNA) where: Base-Base interactions energy: -244.506 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.142 local terms energy: -103.606647 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -362.583646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.583646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.583646 (E_RNA) where: Base-Base interactions energy: -256.548 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.839 local terms energy: -105.197047 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -346.429642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.429642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.429642 (E_RNA) where: Base-Base interactions energy: -251.833 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.724 local terms energy: -93.873214 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -27.617 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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -285.257772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.257772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.257772 (E_RNA) where: Base-Base interactions energy: -192.493 where: short stacking energy: -82.810 Base-Backbone interact. energy: -0.995 local terms energy: -91.770154 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -329.122039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.122039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.122039 (E_RNA) where: Base-Base interactions energy: -237.494 where: short stacking energy: -90.111 Base-Backbone interact. energy: -0.163 local terms energy: -91.464512 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -264.988206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.988206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.988206 (E_RNA) where: Base-Base interactions energy: -184.243 where: short stacking energy: -73.101 Base-Backbone interact. energy: 3.744 local terms energy: -84.489105 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -130.596200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.596200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.596200 (E_RNA) where: Base-Base interactions energy: -66.108 where: short stacking energy: -41.217 Base-Backbone interact. energy: -0.287 local terms energy: -64.200812 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -114.333535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.333535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.333535 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.142 local terms energy: -65.381708 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -6.846 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: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -383.446098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.446098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.446098 (E_RNA) where: Base-Base interactions energy: -271.492 where: short stacking energy: -105.664 Base-Backbone interact. energy: -1.098 local terms energy: -110.856692 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -362.866472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.866472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.866472 (E_RNA) where: Base-Base interactions energy: -254.449 where: short stacking energy: -95.113 Base-Backbone interact. energy: 0.203 local terms energy: -108.620779 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -362.460565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.460565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.460565 (E_RNA) where: Base-Base interactions energy: -249.242 where: short stacking energy: -100.244 Base-Backbone interact. energy: 0.140 local terms energy: -113.358313 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -362.570148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.570148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.570148 (E_RNA) where: Base-Base interactions energy: -260.601 where: short stacking energy: -99.964 Base-Backbone interact. energy: -0.676 local terms energy: -101.293680 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -26.740 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -344.675476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.675476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.675476 (E_RNA) where: Base-Base interactions energy: -238.558 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.941 local terms energy: -105.176688 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -333.680163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.680163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.680163 (E_RNA) where: Base-Base interactions energy: -235.572 where: short stacking energy: -91.708 Base-Backbone interact. energy: -0.044 local terms energy: -98.063920 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -282.128458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.128458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.128458 (E_RNA) where: Base-Base interactions energy: -199.045 where: short stacking energy: -76.884 Base-Backbone interact. energy: -0.275 local terms energy: -82.808582 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -17.311 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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -245.028125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.028125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.028125 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -63.250 Base-Backbone interact. energy: -0.733 local terms energy: -75.878986 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -111.565338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.565338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.565338 (E_RNA) where: Base-Base interactions energy: -53.230 where: short stacking energy: -36.523 Base-Backbone interact. energy: -0.359 local terms energy: -57.976588 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -0.709 tors. eta vs tors. theta energy: -6.134 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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -111.885344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.885344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.885344 (E_RNA) where: Base-Base interactions energy: -36.568 where: short stacking energy: -35.644 Base-Backbone interact. energy: -0.306 local terms energy: -75.011484 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -368.900775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.900775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.900775 (E_RNA) where: Base-Base interactions energy: -263.030 where: short stacking energy: -96.822 Base-Backbone interact. energy: 0.070 local terms energy: -105.940964 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -27.259 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -367.605416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.605416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.605416 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.469 local terms energy: -110.116534 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -368.654282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.654282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.654282 (E_RNA) where: Base-Base interactions energy: -260.309 where: short stacking energy: -100.316 Base-Backbone interact. energy: -0.739 local terms energy: -107.606148 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -26.208 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -359.377241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.377241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.377241 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -94.872 Base-Backbone interact. energy: -0.860 local terms energy: -110.829293 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -343.328082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.328082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.328082 (E_RNA) where: Base-Base interactions energy: -239.930 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.762 local terms energy: -102.635932 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -24.205 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -343.125441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.125441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.125441 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.767 local terms energy: -100.473120 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -23.117 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -287.032797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.032797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.032797 (E_RNA) where: Base-Base interactions energy: -194.865 where: short stacking energy: -68.594 Base-Backbone interact. energy: -0.292 local terms energy: -91.875137 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -17.727 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -279.548340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.548340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.548340 (E_RNA) where: Base-Base interactions energy: -179.520 where: short stacking energy: -79.919 Base-Backbone interact. energy: -0.047 local terms energy: -99.981321 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -106.841820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.841820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.841820 (E_RNA) where: Base-Base interactions energy: -36.247 where: short stacking energy: -36.247 Base-Backbone interact. energy: 0.061 local terms energy: -70.656057 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -13.080 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -117.650986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.650986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.650986 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -33.221 Base-Backbone interact. energy: -0.108 local terms energy: -69.731356 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -381.004751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.004751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.004751 (E_RNA) where: Base-Base interactions energy: -267.649 where: short stacking energy: -106.194 Base-Backbone interact. energy: -0.648 local terms energy: -112.708448 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -371.370141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.370141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.370141 (E_RNA) where: Base-Base interactions energy: -263.469 where: short stacking energy: -93.742 Base-Backbone interact. energy: -1.460 local terms energy: -106.441517 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -18.950 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: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -365.532960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.532960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.532960 (E_RNA) where: Base-Base interactions energy: -254.216 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.769 local terms energy: -110.548426 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -350.239848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.239848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.239848 (E_RNA) where: Base-Base interactions energy: -253.619 where: short stacking energy: -95.812 Base-Backbone interact. energy: -0.184 local terms energy: -96.436484 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -340.938351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.938351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.938351 (E_RNA) where: Base-Base interactions energy: -234.322 where: short stacking energy: -99.575 Base-Backbone interact. energy: -0.586 local terms energy: -106.029771 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -352.244819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.244819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.244819 (E_RNA) where: Base-Base interactions energy: -251.105 where: short stacking energy: -95.734 Base-Backbone interact. energy: -0.261 local terms energy: -100.879173 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -297.808473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.808473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.808473 (E_RNA) where: Base-Base interactions energy: -214.137 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.158 local terms energy: -83.513079 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -21.145 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -279.077639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.077639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.077639 (E_RNA) where: Base-Base interactions energy: -195.229 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.603 local terms energy: -83.245638 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -12.928 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -109.343671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.343671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.343671 (E_RNA) where: Base-Base interactions energy: -45.899 where: short stacking energy: -41.272 Base-Backbone interact. energy: 2.115 local terms energy: -65.559896 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -0.821 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -145.091365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.091365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.091365 (E_RNA) where: Base-Base interactions energy: -82.379 where: short stacking energy: -42.978 Base-Backbone interact. energy: 0.935 local terms energy: -63.647149 where: bonds (distance) C4'-P energy: -5.805 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -377.370158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.370158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.370158 (E_RNA) where: Base-Base interactions energy: -267.570 where: short stacking energy: -97.389 Base-Backbone interact. energy: -0.707 local terms energy: -109.093816 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -370.111867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.111867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.111867 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.269 local terms energy: -112.901105 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -356.934977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.934977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.934977 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -92.836 Base-Backbone interact. energy: -0.286 local terms energy: -107.952255 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -30.543 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -359.660594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.660594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.660594 (E_RNA) where: Base-Base interactions energy: -242.009 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.759 local terms energy: -116.892604 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -28.862 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -346.538669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.538669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.538669 (E_RNA) where: Base-Base interactions energy: -246.006 where: short stacking energy: -87.932 Base-Backbone interact. energy: -0.708 local terms energy: -99.825517 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -24.123 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -342.261757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.261757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.261757 (E_RNA) where: Base-Base interactions energy: -246.203 where: short stacking energy: -92.173 Base-Backbone interact. energy: -0.229 local terms energy: -95.829421 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -309.067886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.067886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.067886 (E_RNA) where: Base-Base interactions energy: -217.259 where: short stacking energy: -81.739 Base-Backbone interact. energy: -0.161 local terms energy: -91.647858 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -266.814419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.814419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.814419 (E_RNA) where: Base-Base interactions energy: -190.819 where: short stacking energy: -65.325 Base-Backbone interact. energy: -0.323 local terms energy: -75.673266 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -114.430067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.430067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.430067 (E_RNA) where: Base-Base interactions energy: -58.099 where: short stacking energy: -56.111 Base-Backbone interact. energy: -0.149 local terms energy: -56.181587 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -107.976490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.976490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.976490 (E_RNA) where: Base-Base interactions energy: -49.481 where: short stacking energy: -31.835 Base-Backbone interact. energy: -1.697 local terms energy: -56.799010 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: 1.036 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -380.316534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.316534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.316534 (E_RNA) where: Base-Base interactions energy: -271.762 where: short stacking energy: -106.154 Base-Backbone interact. energy: -1.290 local terms energy: -107.264115 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -366.125900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.125900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.125900 (E_RNA) where: Base-Base interactions energy: -260.768 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.338 local terms energy: -105.020204 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -361.601743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.601743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.601743 (E_RNA) where: Base-Base interactions energy: -248.453 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.374 local terms energy: -112.775090 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -29.579 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: 403 Temperature: 1.050000 Total energy: -362.856323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.856323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.856323 (E_RNA) where: Base-Base interactions energy: -251.845 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.259 local terms energy: -110.752994 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -23.943 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -353.141252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.141252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.141252 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -96.153 Base-Backbone interact. energy: 0.015 local terms energy: -106.158198 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -317.318040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.318040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.318040 (E_RNA) where: Base-Base interactions energy: -217.714 where: short stacking energy: -82.131 Base-Backbone interact. energy: -0.716 local terms energy: -98.887687 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -13.055 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: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -335.329803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.329803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.329803 (E_RNA) where: Base-Base interactions energy: -243.517 where: short stacking energy: -85.997 Base-Backbone interact. energy: -0.572 local terms energy: -91.240888 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -271.803564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.803564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.803564 (E_RNA) where: Base-Base interactions energy: -182.152 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.336 local terms energy: -89.315758 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -18.918 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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -110.150412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.150412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.150412 (E_RNA) where: Base-Base interactions energy: -44.555 where: short stacking energy: -39.294 Base-Backbone interact. energy: -0.253 local terms energy: -65.343218 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -148.368213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.368213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.368213 (E_RNA) where: Base-Base interactions energy: -78.675 where: short stacking energy: -28.239 Base-Backbone interact. energy: -0.286 local terms energy: -69.407034 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: 2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -378.658981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.658981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.658981 (E_RNA) where: Base-Base interactions energy: -259.177 where: short stacking energy: -100.368 Base-Backbone interact. energy: -0.767 local terms energy: -118.715035 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -30.623 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: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -367.412751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.412751 (E_RNA) where: Base-Base interactions energy: -254.426 where: short stacking energy: -94.491 Base-Backbone interact. energy: -0.580 local terms energy: -112.406387 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -25.461 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: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -360.698385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.698385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.698385 (E_RNA) where: Base-Base interactions energy: -255.256 where: short stacking energy: -93.574 Base-Backbone interact. energy: -0.129 local terms energy: -105.313053 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -343.668983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.668983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.668983 (E_RNA) where: Base-Base interactions energy: -239.040 where: short stacking energy: -102.556 Base-Backbone interact. energy: -0.156 local terms energy: -104.473250 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -27.697 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -353.214366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.214366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.214366 (E_RNA) where: Base-Base interactions energy: -248.917 where: short stacking energy: -96.830 Base-Backbone interact. energy: -0.704 local terms energy: -103.593051 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -16.548 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: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -310.916079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.916079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.916079 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.885 local terms energy: -82.430716 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -342.989295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.989295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.989295 (E_RNA) where: Base-Base interactions energy: -244.766 where: short stacking energy: -91.516 Base-Backbone interact. energy: 0.625 local terms energy: -98.848338 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -243.068706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.068706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.068706 (E_RNA) where: Base-Base interactions energy: -160.547 where: short stacking energy: -65.660 Base-Backbone interact. energy: 0.009 local terms energy: -82.531468 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -108.699839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.699839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.699839 (E_RNA) where: Base-Base interactions energy: -45.527 where: short stacking energy: -29.156 Base-Backbone interact. energy: -0.537 local terms energy: -62.636000 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: 6.976 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: 404 Temperature: 1.350000 Total energy: -100.693758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.693758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.693758 (E_RNA) where: Base-Base interactions energy: -36.327 where: short stacking energy: -26.274 Base-Backbone interact. energy: 0.979 local terms energy: -65.345855 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -2.643 tors. eta vs tors. theta energy: 0.143 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -369.535584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.535584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.535584 (E_RNA) where: Base-Base interactions energy: -257.758 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.282 local terms energy: -111.494906 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -372.792444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.792444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.792444 (E_RNA) where: Base-Base interactions energy: -258.294 where: short stacking energy: -98.964 Base-Backbone interact. energy: -1.071 local terms energy: -113.427847 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -357.230792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.230792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.230792 (E_RNA) where: Base-Base interactions energy: -254.990 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.753 local terms energy: -101.488262 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -22.806 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -342.108255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.108255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.108255 (E_RNA) where: Base-Base interactions energy: -246.265 where: short stacking energy: -86.728 Base-Backbone interact. energy: -0.557 local terms energy: -95.286413 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -346.119090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.119090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.119090 (E_RNA) where: Base-Base interactions energy: -244.680 where: short stacking energy: -91.046 Base-Backbone interact. energy: 0.001 local terms energy: -101.439311 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -21.871 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: 405 Temperature: 1.150000 Total energy: -327.506943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.506943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.506943 (E_RNA) where: Base-Base interactions energy: -237.315 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.174 local terms energy: -90.017902 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -317.925322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.925322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.925322 (E_RNA) where: Base-Base interactions energy: -225.447 where: short stacking energy: -80.670 Base-Backbone interact. energy: -0.459 local terms energy: -92.019984 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -242.608977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.608977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.608977 (E_RNA) where: Base-Base interactions energy: -164.247 where: short stacking energy: -72.794 Base-Backbone interact. energy: -0.310 local terms energy: -78.051880 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -12.086 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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -108.607989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.607989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.607989 (E_RNA) where: Base-Base interactions energy: -46.939 where: short stacking energy: -45.756 Base-Backbone interact. energy: 2.456 local terms energy: -64.124877 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: 4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -110.886255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.886255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.886255 (E_RNA) where: Base-Base interactions energy: -47.772 where: short stacking energy: -37.553 Base-Backbone interact. energy: -0.156 local terms energy: -62.958294 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -377.285103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.285103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.285103 (E_RNA) where: Base-Base interactions energy: -265.367 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.599 local terms energy: -111.319441 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -14.933 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -364.375060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.375060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.375060 (E_RNA) where: Base-Base interactions energy: -259.722 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.948 local terms energy: -103.705033 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -25.373 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -351.441760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.441760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.441760 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -98.247 Base-Backbone interact. energy: -0.116 local terms energy: -108.551260 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -354.868778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.868778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.868778 (E_RNA) where: Base-Base interactions energy: -256.438 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.546 local terms energy: -97.884997 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -353.406627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.406627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.406627 (E_RNA) where: Base-Base interactions energy: -249.188 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.278 local terms energy: -103.940920 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -13.766 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: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -332.742453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.742453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.742453 (E_RNA) where: Base-Base interactions energy: -230.685 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.489 local terms energy: -101.568986 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -30.730 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -272.006211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.006211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.006211 (E_RNA) where: Base-Base interactions energy: -185.777 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.253 local terms energy: -85.975891 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -309.135667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.135667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.135667 (E_RNA) where: Base-Base interactions energy: -216.954 where: short stacking energy: -83.308 Base-Backbone interact. energy: 1.077 local terms energy: -93.258078 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -109.614420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.614420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.614420 (E_RNA) where: Base-Base interactions energy: -47.254 where: short stacking energy: -37.434 Base-Backbone interact. energy: 0.494 local terms energy: -62.855067 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -119.180164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.180164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.180164 (E_RNA) where: Base-Base interactions energy: -45.310 where: short stacking energy: -44.939 Base-Backbone interact. energy: 0.056 local terms energy: -73.925471 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -379.782867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.782867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.782867 (E_RNA) where: Base-Base interactions energy: -271.104 where: short stacking energy: -104.181 Base-Backbone interact. energy: -0.138 local terms energy: -108.541628 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -15.579 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -361.254927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.254927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.254927 (E_RNA) where: Base-Base interactions energy: -253.252 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.062 local terms energy: -107.940936 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -342.361588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.361588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.361588 (E_RNA) where: Base-Base interactions energy: -239.339 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.155 local terms energy: -102.867441 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -24.758 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -354.349538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.349538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.349538 (E_RNA) where: Base-Base interactions energy: -250.677 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.137 local terms energy: -103.535148 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -19.808 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -341.077592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.077592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.077592 (E_RNA) where: Base-Base interactions energy: -250.092 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.387 local terms energy: -90.598394 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -314.442446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.442446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.442446 (E_RNA) where: Base-Base interactions energy: -217.898 where: short stacking energy: -89.573 Base-Backbone interact. energy: 1.380 local terms energy: -97.924245 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -284.358348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.358348 (E_RNA) where: Base-Base interactions energy: -197.443 where: short stacking energy: -78.147 Base-Backbone interact. energy: 0.327 local terms energy: -87.242888 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -270.754830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.754830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.754830 (E_RNA) where: Base-Base interactions energy: -188.120 where: short stacking energy: -78.011 Base-Backbone interact. energy: 1.454 local terms energy: -84.088954 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -117.093503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.093503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.093503 (E_RNA) where: Base-Base interactions energy: -54.557 where: short stacking energy: -41.883 Base-Backbone interact. energy: -0.153 local terms energy: -62.382949 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -1.115 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -104.055838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.055838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.055838 (E_RNA) where: Base-Base interactions energy: -35.337 where: short stacking energy: -35.337 Base-Backbone interact. energy: -0.187 local terms energy: -68.531069 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -378.384000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.384000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.384000 (E_RNA) where: Base-Base interactions energy: -268.817 where: short stacking energy: -105.749 Base-Backbone interact. energy: -0.131 local terms energy: -109.436481 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -361.161752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.161752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.161752 (E_RNA) where: Base-Base interactions energy: -254.664 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.420 local terms energy: -106.077317 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -362.014130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.014130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.014130 (E_RNA) where: Base-Base interactions energy: -262.076 where: short stacking energy: -99.178 Base-Backbone interact. energy: -0.330 local terms energy: -99.608392 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -343.588629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.588629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.588629 (E_RNA) where: Base-Base interactions energy: -231.702 where: short stacking energy: -84.717 Base-Backbone interact. energy: -0.423 local terms energy: -111.463245 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -356.483180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.483180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.483180 (E_RNA) where: Base-Base interactions energy: -256.726 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.497 local terms energy: -99.260172 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -27.803 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: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -328.219399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.219399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.219399 (E_RNA) where: Base-Base interactions energy: -227.022 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.018 local terms energy: -101.179132 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.685 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: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -293.626583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.626583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.626583 (E_RNA) where: Base-Base interactions energy: -210.502 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.290 local terms energy: -82.834484 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -261.567874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.567874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.567874 (E_RNA) where: Base-Base interactions energy: -168.353 where: short stacking energy: -74.367 Base-Backbone interact. energy: -0.195 local terms energy: -93.019901 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -116.958621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.958621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.958621 (E_RNA) where: Base-Base interactions energy: -39.904 where: short stacking energy: -39.904 Base-Backbone interact. energy: -0.347 local terms energy: -76.707600 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -105.586104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.586104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.586104 (E_RNA) where: Base-Base interactions energy: -36.228 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.255 local terms energy: -69.103198 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -0.974 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -365.280240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.280240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.280240 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -99.276 Base-Backbone interact. energy: -1.200 local terms energy: -107.216694 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -27.375 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -366.849823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.849823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.849823 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -96.347 Base-Backbone interact. energy: -1.125 local terms energy: -107.360450 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -363.540888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.540888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.540888 (E_RNA) where: Base-Base interactions energy: -253.826 where: short stacking energy: -100.665 Base-Backbone interact. energy: -0.181 local terms energy: -109.534340 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -356.012994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.012994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.012994 (E_RNA) where: Base-Base interactions energy: -250.324 where: short stacking energy: -92.771 Base-Backbone interact. energy: -1.079 local terms energy: -104.610449 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -343.652794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.652794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.652794 (E_RNA) where: Base-Base interactions energy: -243.322 where: short stacking energy: -90.744 Base-Backbone interact. energy: -0.454 local terms energy: -99.876770 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -341.764424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.764424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.764424 (E_RNA) where: Base-Base interactions energy: -245.298 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.707 local terms energy: -95.759494 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -312.787217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.787217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.787217 (E_RNA) where: Base-Base interactions energy: -215.994 where: short stacking energy: -89.075 Base-Backbone interact. energy: -0.099 local terms energy: -96.694731 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.432 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -264.999659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.999659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.999659 (E_RNA) where: Base-Base interactions energy: -174.883 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.174 local terms energy: -89.942670 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -125.457979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.457979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.457979 (E_RNA) where: Base-Base interactions energy: -68.376 where: short stacking energy: -45.694 Base-Backbone interact. energy: -0.269 local terms energy: -56.813384 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -0.871 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -115.172056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.172056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.172056 (E_RNA) where: Base-Base interactions energy: -37.860 where: short stacking energy: -37.860 Base-Backbone interact. energy: -0.638 local terms energy: -76.673899 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -8.463 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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -364.038759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.038759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.038759 (E_RNA) where: Base-Base interactions energy: -261.979 where: short stacking energy: -98.018 Base-Backbone interact. energy: -0.329 local terms energy: -101.731272 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -361.367418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.367418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.367418 (E_RNA) where: Base-Base interactions energy: -255.292 where: short stacking energy: -100.864 Base-Backbone interact. energy: 0.115 local terms energy: -106.190341 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -363.447008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.447008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.447008 (E_RNA) where: Base-Base interactions energy: -261.982 where: short stacking energy: -99.620 Base-Backbone interact. energy: -0.131 local terms energy: -101.333196 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -340.819805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.819805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.819805 (E_RNA) where: Base-Base interactions energy: -244.962 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.225 local terms energy: -95.632531 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -346.582341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.582341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582341 (E_RNA) where: Base-Base interactions energy: -246.531 where: short stacking energy: -85.164 Base-Backbone interact. energy: -0.293 local terms energy: -99.758433 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -346.690228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.690228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.690228 (E_RNA) where: Base-Base interactions energy: -240.545 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.783 local terms energy: -105.362497 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -282.880899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.880899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.880899 (E_RNA) where: Base-Base interactions energy: -185.774 where: short stacking energy: -72.553 Base-Backbone interact. energy: -0.314 local terms energy: -96.792631 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -257.666300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.666300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.666300 (E_RNA) where: Base-Base interactions energy: -165.523 where: short stacking energy: -65.552 Base-Backbone interact. energy: -1.070 local terms energy: -91.073330 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -114.458899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.458899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.458899 (E_RNA) where: Base-Base interactions energy: -34.774 where: short stacking energy: -34.047 Base-Backbone interact. energy: -0.089 local terms energy: -79.595436 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -109.809538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.809538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.809538 (E_RNA) where: Base-Base interactions energy: -43.909 where: short stacking energy: -43.386 Base-Backbone interact. energy: -0.471 local terms energy: -65.429567 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -368.661325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.661325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.661325 (E_RNA) where: Base-Base interactions energy: -264.973 where: short stacking energy: -106.013 Base-Backbone interact. energy: -0.265 local terms energy: -103.423118 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -366.511267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.511267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.511267 (E_RNA) where: Base-Base interactions energy: -254.574 where: short stacking energy: -97.442 Base-Backbone interact. energy: -0.318 local terms energy: -111.619651 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -26.148 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -364.536405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.536405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.536405 (E_RNA) where: Base-Base interactions energy: -254.483 where: short stacking energy: -96.601 Base-Backbone interact. energy: 0.490 local terms energy: -110.543969 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -17.378 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -358.487808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.487808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.487808 (E_RNA) where: Base-Base interactions energy: -250.619 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.101 local terms energy: -107.768104 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -343.271796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.271796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.271796 (E_RNA) where: Base-Base interactions energy: -241.343 where: short stacking energy: -106.206 Base-Backbone interact. energy: -0.140 local terms energy: -101.788793 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -15.241 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -331.718614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.718614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.718614 (E_RNA) where: Base-Base interactions energy: -232.807 where: short stacking energy: -88.380 Base-Backbone interact. energy: -0.331 local terms energy: -98.580607 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -334.499794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.499794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.499794 (E_RNA) where: Base-Base interactions energy: -237.949 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.724 local terms energy: -95.826945 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -276.446873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.446873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.446873 (E_RNA) where: Base-Base interactions energy: -183.053 where: short stacking energy: -67.819 Base-Backbone interact. energy: -0.369 local terms energy: -93.024791 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -117.955540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.955540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.955540 (E_RNA) where: Base-Base interactions energy: -49.288 where: short stacking energy: -42.217 Base-Backbone interact. energy: -0.295 local terms energy: -68.372593 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -104.710875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.710875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.710875 (E_RNA) where: Base-Base interactions energy: -42.099 where: short stacking energy: -42.099 Base-Backbone interact. energy: -0.391 local terms energy: -62.220859 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -381.266628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.266628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.266628 (E_RNA) where: Base-Base interactions energy: -263.073 where: short stacking energy: -102.046 Base-Backbone interact. energy: -0.432 local terms energy: -117.760866 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -369.242525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.242525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.242525 (E_RNA) where: Base-Base interactions energy: -256.153 where: short stacking energy: -103.032 Base-Backbone interact. energy: -0.167 local terms energy: -112.922597 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -26.732 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -360.535606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.535606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.535606 (E_RNA) where: Base-Base interactions energy: -255.474 where: short stacking energy: -95.043 Base-Backbone interact. energy: -0.417 local terms energy: -104.644682 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -352.751840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.751840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.751840 (E_RNA) where: Base-Base interactions energy: -257.873 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.674 local terms energy: -94.204885 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -8.261 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -341.179741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.179741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.179741 (E_RNA) where: Base-Base interactions energy: -243.795 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.432 local terms energy: -96.953047 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -26.620 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -321.316676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.316676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.316676 (E_RNA) where: Base-Base interactions energy: -224.793 where: short stacking energy: -91.343 Base-Backbone interact. energy: -0.812 local terms energy: -95.711540 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -28.216 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -327.169291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.169291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.169291 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.205 local terms energy: -99.168300 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -283.025628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.025628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.025628 (E_RNA) where: Base-Base interactions energy: -184.819 where: short stacking energy: -72.698 Base-Backbone interact. energy: -0.471 local terms energy: -97.735400 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -21.538 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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -132.040876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.040876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.040876 (E_RNA) where: Base-Base interactions energy: -57.247 where: short stacking energy: -57.247 Base-Backbone interact. energy: -0.223 local terms energy: -74.571147 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -132.409486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.409486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.409486 (E_RNA) where: Base-Base interactions energy: -65.428 where: short stacking energy: -37.728 Base-Backbone interact. energy: -0.411 local terms energy: -66.571264 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -8.424 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -374.550336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.550336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.550336 (E_RNA) where: Base-Base interactions energy: -265.555 where: short stacking energy: -104.374 Base-Backbone interact. energy: -0.654 local terms energy: -108.341429 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -30.996 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -374.190448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.190448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.190448 (E_RNA) where: Base-Base interactions energy: -266.452 where: short stacking energy: -103.663 Base-Backbone interact. energy: -0.249 local terms energy: -107.489940 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -354.010256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.010256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.010256 (E_RNA) where: Base-Base interactions energy: -252.254 where: short stacking energy: -99.829 Base-Backbone interact. energy: -0.193 local terms energy: -101.563707 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -23.241 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -357.573219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.573219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.573219 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -99.921 Base-Backbone interact. energy: -0.471 local terms energy: -100.213337 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -25.742 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -348.732403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.732403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.732403 (E_RNA) where: Base-Base interactions energy: -243.646 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.419 local terms energy: -104.667775 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -328.556339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.556339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.556339 (E_RNA) where: Base-Base interactions energy: -232.295 where: short stacking energy: -97.018 Base-Backbone interact. energy: -0.292 local terms energy: -95.969620 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -305.886799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.886799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.886799 (E_RNA) where: Base-Base interactions energy: -216.879 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.008 local terms energy: -88.999606 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -269.643373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.643373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.643373 (E_RNA) where: Base-Base interactions energy: -196.395 where: short stacking energy: -72.711 Base-Backbone interact. energy: 0.226 local terms energy: -73.474944 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -127.498194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.498194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.498194 (E_RNA) where: Base-Base interactions energy: -49.493 where: short stacking energy: -40.871 Base-Backbone interact. energy: -0.337 local terms energy: -77.669111 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -6.724 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: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -112.415826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.415826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.415826 (E_RNA) where: Base-Base interactions energy: -39.141 where: short stacking energy: -24.698 Base-Backbone interact. energy: -0.189 local terms energy: -73.086096 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -2.341 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -382.392076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.392076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.392076 (E_RNA) where: Base-Base interactions energy: -266.283 where: short stacking energy: -101.530 Base-Backbone interact. energy: -1.261 local terms energy: -114.848434 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -369.312366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.312366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.312366 (E_RNA) where: Base-Base interactions energy: -255.895 where: short stacking energy: -96.837 Base-Backbone interact. energy: -0.294 local terms energy: -113.123001 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -354.703441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.703441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.703441 (E_RNA) where: Base-Base interactions energy: -255.751 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.202 local terms energy: -98.750138 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -26.160 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -357.048139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.048139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.048139 (E_RNA) where: Base-Base interactions energy: -256.124 where: short stacking energy: -95.985 Base-Backbone interact. energy: 0.240 local terms energy: -101.164586 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -327.744512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.744512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.744512 (E_RNA) where: Base-Base interactions energy: -222.320 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.205 local terms energy: -105.220227 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -335.018862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.018862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.018862 (E_RNA) where: Base-Base interactions energy: -235.576 where: short stacking energy: -96.757 Base-Backbone interact. energy: -1.103 local terms energy: -98.339979 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -292.560783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.560783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.560783 (E_RNA) where: Base-Base interactions energy: -210.561 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.179 local terms energy: -81.820503 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -17.386 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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -263.906743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.906743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.906743 (E_RNA) where: Base-Base interactions energy: -182.888 where: short stacking energy: -78.032 Base-Backbone interact. energy: 0.602 local terms energy: -81.621050 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -117.217228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.217228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.217228 (E_RNA) where: Base-Base interactions energy: -49.898 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.343 local terms energy: -66.976197 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -5.544 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: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -128.269908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.269908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.269908 (E_RNA) where: Base-Base interactions energy: -51.811 where: short stacking energy: -45.645 Base-Backbone interact. energy: -0.127 local terms energy: -76.331981 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -3.254 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: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -373.475620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.475620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.475620 (E_RNA) where: Base-Base interactions energy: -264.179 where: short stacking energy: -104.244 Base-Backbone interact. energy: -0.778 local terms energy: -108.519014 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -29.164 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -362.086954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.086954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.086954 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -103.462 Base-Backbone interact. energy: 0.414 local terms energy: -107.198233 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -357.946612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.946612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.946612 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -100.152 Base-Backbone interact. energy: -0.123 local terms energy: -100.221778 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -356.363322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.363322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.363322 (E_RNA) where: Base-Base interactions energy: -248.127 where: short stacking energy: -93.939 Base-Backbone interact. energy: -0.245 local terms energy: -107.991376 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -336.254280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.254280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.254280 (E_RNA) where: Base-Base interactions energy: -231.031 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.194 local terms energy: -105.029195 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -325.956858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.956858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.956858 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -92.800 Base-Backbone interact. energy: -0.576 local terms energy: -89.817532 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -24.678 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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -311.113535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.113535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.113535 (E_RNA) where: Base-Base interactions energy: -217.514 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.182 local terms energy: -93.417743 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -22.579 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -252.690409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.690409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.690409 (E_RNA) where: Base-Base interactions energy: -163.706 where: short stacking energy: -66.865 Base-Backbone interact. energy: -0.156 local terms energy: -88.828939 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -150.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.554740 (E_RNA) where: Base-Base interactions energy: -80.109 where: short stacking energy: -44.521 Base-Backbone interact. energy: -0.022 local terms energy: -70.423766 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -105.150831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.150831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.150831 (E_RNA) where: Base-Base interactions energy: -37.554 where: short stacking energy: -35.679 Base-Backbone interact. energy: 0.380 local terms energy: -67.976554 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -379.241664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.241664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.241664 (E_RNA) where: Base-Base interactions energy: -268.197 where: short stacking energy: -102.189 Base-Backbone interact. energy: -1.296 local terms energy: -109.748825 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -373.098030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.098030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.098030 (E_RNA) where: Base-Base interactions energy: -261.326 where: short stacking energy: -102.796 Base-Backbone interact. energy: -0.107 local terms energy: -111.665095 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -29.733 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -363.739898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.739898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.739898 (E_RNA) where: Base-Base interactions energy: -255.439 where: short stacking energy: -89.515 Base-Backbone interact. energy: -0.333 local terms energy: -107.967862 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -26.020 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -348.690319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.690319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.690319 (E_RNA) where: Base-Base interactions energy: -243.487 where: short stacking energy: -94.718 Base-Backbone interact. energy: -0.705 local terms energy: -104.498265 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -342.900987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.900987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.900987 (E_RNA) where: Base-Base interactions energy: -239.761 where: short stacking energy: -92.609 Base-Backbone interact. energy: -0.249 local terms energy: -102.891158 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -318.342105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.342105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.342105 (E_RNA) where: Base-Base interactions energy: -224.310 where: short stacking energy: -93.343 Base-Backbone interact. energy: -1.285 local terms energy: -92.746452 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -272.001522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.001522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.001522 (E_RNA) where: Base-Base interactions energy: -185.214 where: short stacking energy: -62.812 Base-Backbone interact. energy: -0.422 local terms energy: -86.364941 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -14.701 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -300.566296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.566296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.566296 (E_RNA) where: Base-Base interactions energy: -217.263 where: short stacking energy: -76.550 Base-Backbone interact. energy: -0.643 local terms energy: -82.660597 where: bonds (distance) C4'-P energy: -8.018 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -132.701804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.701804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.701804 (E_RNA) where: Base-Base interactions energy: -64.249 where: short stacking energy: -43.069 Base-Backbone interact. energy: 0.203 local terms energy: -68.655400 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -122.662437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.662437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.662437 (E_RNA) where: Base-Base interactions energy: -60.349 where: short stacking energy: -31.449 Base-Backbone interact. energy: 0.471 local terms energy: -62.784198 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -3.165 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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -368.080945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.080945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.080945 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -97.337 Base-Backbone interact. energy: -1.591 local terms energy: -109.360164 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -366.317096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.317096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.317096 (E_RNA) where: Base-Base interactions energy: -257.598 where: short stacking energy: -96.783 Base-Backbone interact. energy: 1.117 local terms energy: -109.836386 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -361.515178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.515178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.515178 (E_RNA) where: Base-Base interactions energy: -262.597 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.755 local terms energy: -98.163327 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -347.820897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.820897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.820897 (E_RNA) where: Base-Base interactions energy: -242.845 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.163 local terms energy: -104.813180 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -347.113886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.113886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.113886 (E_RNA) where: Base-Base interactions energy: -236.501 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.205 local terms energy: -110.408773 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -28.833 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -329.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.072904 (E_RNA) where: Base-Base interactions energy: -225.535 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.227 local terms energy: -103.310758 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -24.827 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -261.951044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.951044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.951044 (E_RNA) where: Base-Base interactions energy: -177.348 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.235 local terms energy: -84.367942 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -11.956 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -319.115677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.115677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.115677 (E_RNA) where: Base-Base interactions energy: -225.530 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.554 local terms energy: -93.031424 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -115.796768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.796768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796768 (E_RNA) where: Base-Base interactions energy: -49.055 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.295 local terms energy: -66.447084 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -4.340 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -111.564866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.564866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.564866 (E_RNA) where: Base-Base interactions energy: -39.299 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.752 local terms energy: -71.513599 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -6.486 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -379.823021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.823021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.823021 (E_RNA) where: Base-Base interactions energy: -269.828 where: short stacking energy: -101.803 Base-Backbone interact. energy: -1.251 local terms energy: -108.743991 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -30.380 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -361.404355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.404355 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.538 local terms energy: -110.042350 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -366.028918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.028918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.028918 (E_RNA) where: Base-Base interactions energy: -259.572 where: short stacking energy: -95.953 Base-Backbone interact. energy: -0.539 local terms energy: -105.917928 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -352.720852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.720852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.720852 (E_RNA) where: Base-Base interactions energy: -254.226 where: short stacking energy: -96.058 Base-Backbone interact. energy: -0.333 local terms energy: -98.161817 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.795 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -341.081144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.081144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.081144 (E_RNA) where: Base-Base interactions energy: -242.857 where: short stacking energy: -93.800 Base-Backbone interact. energy: -0.071 local terms energy: -98.153562 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -332.774557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.774557 (E_RNA) where: Base-Base interactions energy: -235.042 where: short stacking energy: -97.792 Base-Backbone interact. energy: -0.816 local terms energy: -96.916553 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -329.160319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.160319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.160319 (E_RNA) where: Base-Base interactions energy: -231.365 where: short stacking energy: -85.540 Base-Backbone interact. energy: -0.310 local terms energy: -97.485454 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.310 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -273.340003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.340003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.340003 (E_RNA) where: Base-Base interactions energy: -199.188 where: short stacking energy: -73.002 Base-Backbone interact. energy: -0.755 local terms energy: -73.396552 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -16.800 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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -124.719023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.719023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.719023 (E_RNA) where: Base-Base interactions energy: -58.535 where: short stacking energy: -45.433 Base-Backbone interact. energy: 0.284 local terms energy: -66.468321 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -5.629 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -107.251570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.251570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.251570 (E_RNA) where: Base-Base interactions energy: -35.943 where: short stacking energy: -35.473 Base-Backbone interact. energy: -0.413 local terms energy: -70.895467 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -371.952679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.952679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.952679 (E_RNA) where: Base-Base interactions energy: -264.761 where: short stacking energy: -102.495 Base-Backbone interact. energy: -0.428 local terms energy: -106.763343 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -28.471 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -370.099386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.099386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.099386 (E_RNA) where: Base-Base interactions energy: -264.470 where: short stacking energy: -102.588 Base-Backbone interact. energy: 0.342 local terms energy: -105.970734 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -372.766646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.766646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.766646 (E_RNA) where: Base-Base interactions energy: -260.375 where: short stacking energy: -96.479 Base-Backbone interact. energy: -0.471 local terms energy: -111.920520 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -15.575 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -352.266074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.266074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.266074 (E_RNA) where: Base-Base interactions energy: -247.055 where: short stacking energy: -94.550 Base-Backbone interact. energy: -0.313 local terms energy: -104.898550 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -27.092 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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -345.939493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.939493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.939493 (E_RNA) where: Base-Base interactions energy: -246.129 where: short stacking energy: -87.264 Base-Backbone interact. energy: 0.170 local terms energy: -99.980967 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -11.686 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -336.227659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.227659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.227659 (E_RNA) where: Base-Base interactions energy: -246.345 where: short stacking energy: -94.758 Base-Backbone interact. energy: -0.714 local terms energy: -89.168811 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -324.985025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.985025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.985025 (E_RNA) where: Base-Base interactions energy: -231.901 where: short stacking energy: -93.712 Base-Backbone interact. energy: -0.153 local terms energy: -92.930931 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -284.222959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.222959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.222959 (E_RNA) where: Base-Base interactions energy: -192.444 where: short stacking energy: -83.296 Base-Backbone interact. energy: -0.127 local terms energy: -91.651090 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -163.123191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.123191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.123191 (E_RNA) where: Base-Base interactions energy: -91.189 where: short stacking energy: -55.380 Base-Backbone interact. energy: -0.402 local terms energy: -71.532936 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -131.974584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.974584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.974584 (E_RNA) where: Base-Base interactions energy: -66.894 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.055 local terms energy: -65.025919 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -379.171234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.171234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.171234 (E_RNA) where: Base-Base interactions energy: -271.443 where: short stacking energy: -101.505 Base-Backbone interact. energy: 0.644 local terms energy: -108.371765 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -27.707 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: 420 Temperature: 0.950000 Total energy: -369.659223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.659223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.659223 (E_RNA) where: Base-Base interactions energy: -259.330 where: short stacking energy: -99.751 Base-Backbone interact. energy: -1.462 local terms energy: -108.866979 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -355.891190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.891190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.891190 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -93.699 Base-Backbone interact. energy: -0.178 local terms energy: -109.471377 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -27.062 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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -357.995622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.995622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995622 (E_RNA) where: Base-Base interactions energy: -250.927 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.728 local terms energy: -106.341111 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -329.742922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.742922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.742922 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -93.801 Base-Backbone interact. energy: -0.123 local terms energy: -99.569460 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -348.240073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.240073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.240073 (E_RNA) where: Base-Base interactions energy: -248.098 where: short stacking energy: -100.662 Base-Backbone interact. energy: -0.208 local terms energy: -99.934323 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -293.206560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.206560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.206560 (E_RNA) where: Base-Base interactions energy: -199.949 where: short stacking energy: -83.427 Base-Backbone interact. energy: -0.102 local terms energy: -93.155874 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -319.654408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.654408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.654408 (E_RNA) where: Base-Base interactions energy: -223.697 where: short stacking energy: -78.837 Base-Backbone interact. energy: -0.262 local terms energy: -95.695336 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -6.874 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -180.265807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.265807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.265807 (E_RNA) where: Base-Base interactions energy: -102.396 where: short stacking energy: -44.580 Base-Backbone interact. energy: 1.320 local terms energy: -79.189288 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -128.858570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.858570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.858570 (E_RNA) where: Base-Base interactions energy: -58.490 where: short stacking energy: -29.101 Base-Backbone interact. energy: -1.381 local terms energy: -68.987568 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -5.329 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -374.927213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.927213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.927213 (E_RNA) where: Base-Base interactions energy: -269.249 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.379 local terms energy: -105.299133 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -368.572280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.572280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.572280 (E_RNA) where: Base-Base interactions energy: -256.931 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.764 local terms energy: -110.877011 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -371.072895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.072895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.072895 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.700 local terms energy: -111.829806 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -337.747313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.747313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.747313 (E_RNA) where: Base-Base interactions energy: -241.582 where: short stacking energy: -84.385 Base-Backbone interact. energy: -0.303 local terms energy: -95.862077 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -21.674 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -331.378550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.378550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.378550 (E_RNA) where: Base-Base interactions energy: -230.914 where: short stacking energy: -92.186 Base-Backbone interact. energy: -0.130 local terms energy: -100.334601 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -321.746051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.746051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.746051 (E_RNA) where: Base-Base interactions energy: -223.930 where: short stacking energy: -91.075 Base-Backbone interact. energy: -0.585 local terms energy: -97.231367 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -338.394328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.394328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.394328 (E_RNA) where: Base-Base interactions energy: -240.203 where: short stacking energy: -90.796 Base-Backbone interact. energy: 2.782 local terms energy: -100.973811 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -327.662242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.662242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.662242 (E_RNA) where: Base-Base interactions energy: -229.421 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.388 local terms energy: -97.852775 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -21.401 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -200.283178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.283178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.283178 (E_RNA) where: Base-Base interactions energy: -117.696 where: short stacking energy: -55.398 Base-Backbone interact. energy: -0.160 local terms energy: -82.426957 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -12.191 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -104.248936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.248936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.248936 (E_RNA) where: Base-Base interactions energy: -36.073 where: short stacking energy: -30.098 Base-Backbone interact. energy: -0.231 local terms energy: -67.944554 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -369.867064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.867064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.867064 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -103.843 Base-Backbone interact. energy: -0.283 local terms energy: -107.992842 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -372.597447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.597447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.597447 (E_RNA) where: Base-Base interactions energy: -270.752 where: short stacking energy: -101.065 Base-Backbone interact. energy: -0.298 local terms energy: -101.547821 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -365.956662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.956662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.956662 (E_RNA) where: Base-Base interactions energy: -250.926 where: short stacking energy: -95.296 Base-Backbone interact. energy: 0.041 local terms energy: -115.071932 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -350.989243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.989243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.989243 (E_RNA) where: Base-Base interactions energy: -247.737 where: short stacking energy: -89.796 Base-Backbone interact. energy: 0.898 local terms energy: -104.149922 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -324.177315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.177315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.177315 (E_RNA) where: Base-Base interactions energy: -222.842 where: short stacking energy: -84.195 Base-Backbone interact. energy: -1.130 local terms energy: -100.205352 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -325.447600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.447600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.447600 (E_RNA) where: Base-Base interactions energy: -228.341 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.300 local terms energy: -96.806420 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -326.086051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.086051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.086051 (E_RNA) where: Base-Base interactions energy: -226.499 where: short stacking energy: -85.761 Base-Backbone interact. energy: -0.258 local terms energy: -99.328941 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -323.351857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.351857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.351857 (E_RNA) where: Base-Base interactions energy: -222.871 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.286 local terms energy: -100.195383 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -214.959398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.959398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.959398 (E_RNA) where: Base-Base interactions energy: -146.451 where: short stacking energy: -59.596 Base-Backbone interact. energy: -0.049 local terms energy: -68.459567 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -112.856546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.856546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.856546 (E_RNA) where: Base-Base interactions energy: -40.842 where: short stacking energy: -23.458 Base-Backbone interact. energy: 0.907 local terms energy: -72.921079 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -14.284 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -371.395787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.395787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.395787 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.385 local terms energy: -107.783745 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -362.628482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.628482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.628482 (E_RNA) where: Base-Base interactions energy: -252.479 where: short stacking energy: -100.329 Base-Backbone interact. energy: -1.542 local terms energy: -108.607316 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -353.449223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.449223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.449223 (E_RNA) where: Base-Base interactions energy: -248.104 where: short stacking energy: -99.960 Base-Backbone interact. energy: -0.293 local terms energy: -105.052342 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -339.939428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.939428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.939428 (E_RNA) where: Base-Base interactions energy: -232.625 where: short stacking energy: -83.849 Base-Backbone interact. energy: -1.536 local terms energy: -105.778780 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -23.258 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -348.890814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.890814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.890814 (E_RNA) where: Base-Base interactions energy: -245.500 where: short stacking energy: -97.104 Base-Backbone interact. energy: -0.920 local terms energy: -102.470796 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -320.482847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.482847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.482847 (E_RNA) where: Base-Base interactions energy: -229.100 where: short stacking energy: -87.770 Base-Backbone interact. energy: -0.851 local terms energy: -90.532191 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -319.698430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.698430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.698430 (E_RNA) where: Base-Base interactions energy: -222.202 where: short stacking energy: -101.661 Base-Backbone interact. energy: -0.597 local terms energy: -96.899990 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -251.795744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.795744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.795744 (E_RNA) where: Base-Base interactions energy: -166.115 where: short stacking energy: -73.066 Base-Backbone interact. energy: -0.276 local terms energy: -85.405030 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -295.552211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.552211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.552211 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -69.498 Base-Backbone interact. energy: -0.411 local terms energy: -76.961679 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -12.689 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -110.602884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.602884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.602884 (E_RNA) where: Base-Base interactions energy: -35.348 where: short stacking energy: -35.348 Base-Backbone interact. energy: -0.130 local terms energy: -75.124734 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -371.541867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.541867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.541867 (E_RNA) where: Base-Base interactions energy: -258.965 where: short stacking energy: -97.288 Base-Backbone interact. energy: -1.052 local terms energy: -111.525018 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -23.206 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -361.901595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.901595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.901595 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.487 local terms energy: -105.379150 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -353.012337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.012337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.012337 (E_RNA) where: Base-Base interactions energy: -242.891 where: short stacking energy: -102.958 Base-Backbone interact. energy: -0.788 local terms energy: -109.333729 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -30.783 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -339.827615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.827615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.827615 (E_RNA) where: Base-Base interactions energy: -239.800 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.419 local terms energy: -99.608363 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -340.425933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.425933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.425933 (E_RNA) where: Base-Base interactions energy: -232.499 where: short stacking energy: -101.108 Base-Backbone interact. energy: -0.576 local terms energy: -107.350888 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -27.348 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -344.441576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.441576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.441576 (E_RNA) where: Base-Base interactions energy: -241.294 where: short stacking energy: -85.487 Base-Backbone interact. energy: -0.264 local terms energy: -102.883178 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -24.660 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: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -316.903917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.903917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.903917 (E_RNA) where: Base-Base interactions energy: -225.303 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.101 local terms energy: -91.500432 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -245.713763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.713763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.713763 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -71.702 Base-Backbone interact. energy: -0.193 local terms energy: -88.565666 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -13.762 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -293.964601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.964601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.964601 (E_RNA) where: Base-Base interactions energy: -205.056 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.299 local terms energy: -88.609590 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -125.283337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.283337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.283337 (E_RNA) where: Base-Base interactions energy: -61.146 where: short stacking energy: -38.675 Base-Backbone interact. energy: -0.602 local terms energy: -63.534906 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -11.954 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: 425 Temperature: 0.900000 Total energy: -368.758295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.758295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.758295 (E_RNA) where: Base-Base interactions energy: -254.630 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.386 local terms energy: -113.742299 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -360.867973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.867973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.867973 (E_RNA) where: Base-Base interactions energy: -249.820 where: short stacking energy: -91.080 Base-Backbone interact. energy: -0.753 local terms energy: -110.294081 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -354.060466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.060466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.060466 (E_RNA) where: Base-Base interactions energy: -247.032 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.234 local terms energy: -106.794192 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -24.997 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -344.020688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.020688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.020688 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -97.570 Base-Backbone interact. energy: 0.870 local terms energy: -105.229533 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -16.403 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -322.886879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.886879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.886879 (E_RNA) where: Base-Base interactions energy: -230.497 where: short stacking energy: -83.278 Base-Backbone interact. energy: -0.243 local terms energy: -92.147107 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -334.323958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.323958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.323958 (E_RNA) where: Base-Base interactions energy: -224.985 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.044 local terms energy: -109.295470 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -28.186 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -307.055787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.055787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.055787 (E_RNA) where: Base-Base interactions energy: -216.754 where: short stacking energy: -75.266 Base-Backbone interact. energy: -0.191 local terms energy: -90.110482 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -12.521 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -304.809495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.809495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.809495 (E_RNA) where: Base-Base interactions energy: -202.246 where: short stacking energy: -76.683 Base-Backbone interact. energy: 0.538 local terms energy: -103.101915 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -237.353278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.353278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.353278 (E_RNA) where: Base-Base interactions energy: -147.769 where: short stacking energy: -66.680 Base-Backbone interact. energy: -0.507 local terms energy: -89.077262 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -104.849597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.849597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.849597 (E_RNA) where: Base-Base interactions energy: -37.517 where: short stacking energy: -34.432 Base-Backbone interact. energy: -0.235 local terms energy: -67.097341 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -378.175558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.175558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.175558 (E_RNA) where: Base-Base interactions energy: -263.543 where: short stacking energy: -102.919 Base-Backbone interact. energy: -1.494 local terms energy: -113.137736 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -28.358 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -373.591157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.591157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.591157 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.553 local terms energy: -109.861757 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -27.266 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -366.692768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.692768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.692768 (E_RNA) where: Base-Base interactions energy: -253.922 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.133 local terms energy: -112.636852 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -28.777 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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -338.848443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.848443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.848443 (E_RNA) where: Base-Base interactions energy: -232.576 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.267 local terms energy: -106.005551 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -341.793979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.793979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.793979 (E_RNA) where: Base-Base interactions energy: -245.798 where: short stacking energy: -90.420 Base-Backbone interact. energy: 0.603 local terms energy: -96.598760 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -25.501 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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -322.132419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.132419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.132419 (E_RNA) where: Base-Base interactions energy: -222.752 where: short stacking energy: -88.546 Base-Backbone interact. energy: -0.343 local terms energy: -99.037659 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -23.494 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -321.824526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.824526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.824526 (E_RNA) where: Base-Base interactions energy: -225.864 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.252 local terms energy: -95.707558 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -312.793053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.793053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.793053 (E_RNA) where: Base-Base interactions energy: -215.007 where: short stacking energy: -82.758 Base-Backbone interact. energy: -0.977 local terms energy: -96.809669 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -21.867 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -181.310401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.310401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.310401 (E_RNA) where: Base-Base interactions energy: -113.033 where: short stacking energy: -48.409 Base-Backbone interact. energy: -0.235 local terms energy: -68.042215 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -8.557 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -98.970758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.970758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.970758 (E_RNA) where: Base-Base interactions energy: -38.576 where: short stacking energy: -27.490 Base-Backbone interact. energy: -0.098 local terms energy: -60.296451 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: 4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -375.917308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.917308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.917308 (E_RNA) where: Base-Base interactions energy: -262.351 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.847 local terms energy: -112.720189 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -28.937 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -368.143432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.143432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.143432 (E_RNA) where: Base-Base interactions energy: -263.079 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.439 local terms energy: -104.625032 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -368.071123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.071123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.071123 (E_RNA) where: Base-Base interactions energy: -250.448 where: short stacking energy: -94.274 Base-Backbone interact. energy: -0.243 local terms energy: -117.379880 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -348.495912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.495912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.495912 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -93.263 Base-Backbone interact. energy: -0.595 local terms energy: -102.416610 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -355.229562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.229562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.229562 (E_RNA) where: Base-Base interactions energy: -254.544 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.785 local terms energy: -99.900523 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -335.060410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.060410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.060410 (E_RNA) where: Base-Base interactions energy: -242.683 where: short stacking energy: -90.947 Base-Backbone interact. energy: -0.763 local terms energy: -91.614273 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -316.424420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.424420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.424420 (E_RNA) where: Base-Base interactions energy: -221.497 where: short stacking energy: -83.800 Base-Backbone interact. energy: -0.386 local terms energy: -94.541424 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -317.575593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.575593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575593 (E_RNA) where: Base-Base interactions energy: -226.975 where: short stacking energy: -91.807 Base-Backbone interact. energy: -1.788 local terms energy: -88.812477 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -193.586680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.586680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.586680 (E_RNA) where: Base-Base interactions energy: -122.700 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.335 local terms energy: -70.551740 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -116.715494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.715494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.715494 (E_RNA) where: Base-Base interactions energy: -51.571 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.547 local terms energy: -64.597489 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -373.330045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.330045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.330045 (E_RNA) where: Base-Base interactions energy: -258.883 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.228 local terms energy: -114.219910 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -362.894860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.894860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.894860 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -97.945 Base-Backbone interact. energy: -1.488 local terms energy: -107.769210 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -25.488 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -363.885203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.885203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.885203 (E_RNA) where: Base-Base interactions energy: -261.171 where: short stacking energy: -96.575 Base-Backbone interact. energy: -0.847 local terms energy: -101.867370 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -346.593876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.593876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.593876 (E_RNA) where: Base-Base interactions energy: -243.787 where: short stacking energy: -92.421 Base-Backbone interact. energy: 0.008 local terms energy: -102.815233 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -343.915545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.915545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.915545 (E_RNA) where: Base-Base interactions energy: -246.758 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.175 local terms energy: -96.982674 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -354.409700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.409700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.409700 (E_RNA) where: Base-Base interactions energy: -250.044 where: short stacking energy: -93.685 Base-Backbone interact. energy: -2.314 local terms energy: -102.051649 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -315.079420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.079420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.079420 (E_RNA) where: Base-Base interactions energy: -225.257 where: short stacking energy: -79.896 Base-Backbone interact. energy: -1.056 local terms energy: -88.766090 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -17.593 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -324.370770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.370770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.370770 (E_RNA) where: Base-Base interactions energy: -220.705 where: short stacking energy: -94.641 Base-Backbone interact. energy: -0.484 local terms energy: -103.182188 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -25.728 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: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -111.172321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.172321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.172321 (E_RNA) where: Base-Base interactions energy: -50.457 where: short stacking energy: -38.567 Base-Backbone interact. energy: -0.787 local terms energy: -59.927980 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: 3.635 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -150.510836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.510836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.510836 (E_RNA) where: Base-Base interactions energy: -73.430 where: short stacking energy: -52.809 Base-Backbone interact. energy: -0.213 local terms energy: -76.867229 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -377.739144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.739144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.739144 (E_RNA) where: Base-Base interactions energy: -266.912 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.206 local terms energy: -110.621057 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -357.204500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.204500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.204500 (E_RNA) where: Base-Base interactions energy: -253.671 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.536 local terms energy: -102.997605 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -364.319012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.319012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.319012 (E_RNA) where: Base-Base interactions energy: -262.086 where: short stacking energy: -100.250 Base-Backbone interact. energy: -0.182 local terms energy: -102.051718 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -354.662834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.662834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.662834 (E_RNA) where: Base-Base interactions energy: -250.678 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.756 local terms energy: -103.228272 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -24.284 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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -335.413016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.413016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.413016 (E_RNA) where: Base-Base interactions energy: -231.199 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.862 local terms energy: -103.351893 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -25.173 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -315.900470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.900470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.900470 (E_RNA) where: Base-Base interactions energy: -222.343 where: short stacking energy: -91.384 Base-Backbone interact. energy: -0.144 local terms energy: -93.414209 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -334.105515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.105515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.105515 (E_RNA) where: Base-Base interactions energy: -245.376 where: short stacking energy: -86.331 Base-Backbone interact. energy: -1.028 local terms energy: -87.701302 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -5.870 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -306.671921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.671921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.671921 (E_RNA) where: Base-Base interactions energy: -213.749 where: short stacking energy: -73.094 Base-Backbone interact. energy: -0.290 local terms energy: -92.633090 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -16.504 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -111.718195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.718195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.718195 (E_RNA) where: Base-Base interactions energy: -45.143 where: short stacking energy: -45.143 Base-Backbone interact. energy: -0.102 local terms energy: -66.474027 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -138.161337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.161337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.161337 (E_RNA) where: Base-Base interactions energy: -86.272 where: short stacking energy: -34.258 Base-Backbone interact. energy: 1.969 local terms energy: -53.858042 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: 5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -368.897096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.897096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.897096 (E_RNA) where: Base-Base interactions energy: -259.532 where: short stacking energy: -101.945 Base-Backbone interact. energy: -0.780 local terms energy: -108.585569 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -372.882946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.882946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.882946 (E_RNA) where: Base-Base interactions energy: -259.156 where: short stacking energy: -98.477 Base-Backbone interact. energy: -1.041 local terms energy: -112.685897 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -28.716 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -363.570679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.570679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.570679 (E_RNA) where: Base-Base interactions energy: -261.941 where: short stacking energy: -100.369 Base-Backbone interact. energy: 1.990 local terms energy: -103.619614 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -353.115256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.115256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.115256 (E_RNA) where: Base-Base interactions energy: -246.276 where: short stacking energy: -88.386 Base-Backbone interact. energy: -1.179 local terms energy: -105.659423 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -325.750734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.750734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.750734 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -83.439 Base-Backbone interact. energy: -0.290 local terms energy: -95.860951 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -334.025773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.025773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.025773 (E_RNA) where: Base-Base interactions energy: -239.627 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.234 local terms energy: -94.164872 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -21.875 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: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -341.134271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.134271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.134271 (E_RNA) where: Base-Base interactions energy: -244.544 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.213 local terms energy: -96.377386 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -21.380 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -328.303606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.303606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.303606 (E_RNA) where: Base-Base interactions energy: -236.146 where: short stacking energy: -83.488 Base-Backbone interact. energy: 0.241 local terms energy: -92.398407 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -20.890 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -141.316001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.316001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.316001 (E_RNA) where: Base-Base interactions energy: -63.568 where: short stacking energy: -38.464 Base-Backbone interact. energy: 0.269 local terms energy: -78.017242 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -149.559466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.559466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.559466 (E_RNA) where: Base-Base interactions energy: -83.781 where: short stacking energy: -45.294 Base-Backbone interact. energy: -0.554 local terms energy: -65.224702 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -373.344300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.344300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.344300 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.120 local terms energy: -107.196933 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -364.616422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.616422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.616422 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.222 local terms energy: -104.113444 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -26.699 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -360.176331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.176331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.176331 (E_RNA) where: Base-Base interactions energy: -261.942 where: short stacking energy: -93.764 Base-Backbone interact. energy: -0.485 local terms energy: -97.749485 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -23.935 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -342.591843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.591843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.591843 (E_RNA) where: Base-Base interactions energy: -242.378 where: short stacking energy: -93.143 Base-Backbone interact. energy: -1.877 local terms energy: -98.336487 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -345.753623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.753623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.753623 (E_RNA) where: Base-Base interactions energy: -250.294 where: short stacking energy: -94.457 Base-Backbone interact. energy: -0.367 local terms energy: -95.092936 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -16.414 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -343.227238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.227238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.227238 (E_RNA) where: Base-Base interactions energy: -241.474 where: short stacking energy: -92.628 Base-Backbone interact. energy: -0.704 local terms energy: -101.049992 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -338.592214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.592214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.592214 (E_RNA) where: Base-Base interactions energy: -247.757 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.356 local terms energy: -90.478580 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -20.819 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: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -319.535234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.535234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.535234 (E_RNA) where: Base-Base interactions energy: -226.742 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.088 local terms energy: -92.705695 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -23.555 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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -147.583706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.583706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.583706 (E_RNA) where: Base-Base interactions energy: -80.611 where: short stacking energy: -43.623 Base-Backbone interact. energy: -0.217 local terms energy: -66.755454 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -0.586 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: 431 Temperature: 1.350000 Total energy: -159.563198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.563198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.563198 (E_RNA) where: Base-Base interactions energy: -90.771 where: short stacking energy: -51.809 Base-Backbone interact. energy: -0.098 local terms energy: -68.693799 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -379.396360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.396360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.396360 (E_RNA) where: Base-Base interactions energy: -268.017 where: short stacking energy: -103.515 Base-Backbone interact. energy: -0.709 local terms energy: -110.669750 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -367.782302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.782302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.782302 (E_RNA) where: Base-Base interactions energy: -263.035 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.472 local terms energy: -104.275657 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -342.537399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.537399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.537399 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -85.496 Base-Backbone interact. energy: -0.800 local terms energy: -111.943220 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -346.792452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.792452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.792452 (E_RNA) where: Base-Base interactions energy: -246.844 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.995 local terms energy: -98.953903 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -345.654767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.654767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.654767 (E_RNA) where: Base-Base interactions energy: -241.246 where: short stacking energy: -86.586 Base-Backbone interact. energy: -0.556 local terms energy: -103.852788 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -24.234 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: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -331.130175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.130175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.130175 (E_RNA) where: Base-Base interactions energy: -228.861 where: short stacking energy: -76.704 Base-Backbone interact. energy: -0.199 local terms energy: -102.070110 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -333.853872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.853872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.853872 (E_RNA) where: Base-Base interactions energy: -236.846 where: short stacking energy: -88.986 Base-Backbone interact. energy: -0.399 local terms energy: -96.608793 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -307.754007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.754007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.754007 (E_RNA) where: Base-Base interactions energy: -224.877 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.389 local terms energy: -82.488102 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -17.457 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -149.416426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.416426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.416426 (E_RNA) where: Base-Base interactions energy: -79.971 where: short stacking energy: -45.105 Base-Backbone interact. energy: 1.998 local terms energy: -71.443866 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -6.090 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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -179.870530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.870530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.870530 (E_RNA) where: Base-Base interactions energy: -104.663 where: short stacking energy: -52.252 Base-Backbone interact. energy: -0.083 local terms energy: -75.124508 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -375.180412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.180412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.180412 (E_RNA) where: Base-Base interactions energy: -261.929 where: short stacking energy: -95.778 Base-Backbone interact. energy: -0.539 local terms energy: -112.712385 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -25.699 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: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -370.464659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.464659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.464659 (E_RNA) where: Base-Base interactions energy: -255.820 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.735 local terms energy: -113.909377 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -337.290865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.290865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.290865 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -88.371 Base-Backbone interact. energy: -0.130 local terms energy: -101.867160 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -355.516199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.516199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.516199 (E_RNA) where: Base-Base interactions energy: -254.962 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.086 local terms energy: -100.468050 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -28.540 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -353.166816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.166816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.166816 (E_RNA) where: Base-Base interactions energy: -241.384 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.156 local terms energy: -111.626496 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -28.234 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -348.064788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.064788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.064788 (E_RNA) where: Base-Base interactions energy: -247.971 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.340 local terms energy: -99.754014 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -21.476 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -336.659923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.659923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.659923 (E_RNA) where: Base-Base interactions energy: -229.368 where: short stacking energy: -96.435 Base-Backbone interact. energy: -0.203 local terms energy: -107.088640 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -27.572 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -321.414795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.414795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.414795 (E_RNA) where: Base-Base interactions energy: -230.586 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.078 local terms energy: -90.751000 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -19.469 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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -160.925479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.925479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.925479 (E_RNA) where: Base-Base interactions energy: -98.181 where: short stacking energy: -47.708 Base-Backbone interact. energy: -0.457 local terms energy: -62.287482 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -1.691 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: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -186.482445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.482445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.482445 (E_RNA) where: Base-Base interactions energy: -109.264 where: short stacking energy: -63.298 Base-Backbone interact. energy: 0.285 local terms energy: -77.503879 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -370.638063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.638063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.638063 (E_RNA) where: Base-Base interactions energy: -262.336 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.896 local terms energy: -107.406801 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -367.191195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.191195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.191195 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.572 local terms energy: -105.422167 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -363.298584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.298584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.298584 (E_RNA) where: Base-Base interactions energy: -265.300 where: short stacking energy: -100.903 Base-Backbone interact. energy: -0.210 local terms energy: -97.788291 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -26.206 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: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -331.294026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.294026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.294026 (E_RNA) where: Base-Base interactions energy: -228.421 where: short stacking energy: -83.991 Base-Backbone interact. energy: -1.079 local terms energy: -101.794255 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -346.645510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.645510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.645510 (E_RNA) where: Base-Base interactions energy: -252.346 where: short stacking energy: -83.109 Base-Backbone interact. energy: -1.000 local terms energy: -93.299937 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -13.421 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -331.526074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.526074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.526074 (E_RNA) where: Base-Base interactions energy: -231.085 where: short stacking energy: -86.688 Base-Backbone interact. energy: 1.060 local terms energy: -101.500729 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -330.526570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.526570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.526570 (E_RNA) where: Base-Base interactions energy: -235.253 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.250 local terms energy: -95.023134 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -323.968230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.968230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.968230 (E_RNA) where: Base-Base interactions energy: -233.560 where: short stacking energy: -87.054 Base-Backbone interact. energy: -0.485 local terms energy: -89.922952 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -217.965854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.965854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.965854 (E_RNA) where: Base-Base interactions energy: -131.847 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.294 local terms energy: -85.824310 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -9.009 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -148.051012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.051012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.051012 (E_RNA) where: Base-Base interactions energy: -85.405 where: short stacking energy: -50.546 Base-Backbone interact. energy: -0.593 local terms energy: -62.052472 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -369.533643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.533643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.533643 (E_RNA) where: Base-Base interactions energy: -257.296 where: short stacking energy: -95.483 Base-Backbone interact. energy: -0.913 local terms energy: -111.324734 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -366.346690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.346690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.346690 (E_RNA) where: Base-Base interactions energy: -255.541 where: short stacking energy: -97.914 Base-Backbone interact. energy: -0.316 local terms energy: -110.488994 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -24.757 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -363.811054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.811054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.811054 (E_RNA) where: Base-Base interactions energy: -260.654 where: short stacking energy: -96.550 Base-Backbone interact. energy: -0.396 local terms energy: -102.761386 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -343.212635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.212635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.212635 (E_RNA) where: Base-Base interactions energy: -241.802 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.434 local terms energy: -100.977556 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -331.229521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.229521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.229521 (E_RNA) where: Base-Base interactions energy: -224.795 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.161 local terms energy: -106.273976 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -11.745 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -327.778962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.778962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.778962 (E_RNA) where: Base-Base interactions energy: -224.213 where: short stacking energy: -90.022 Base-Backbone interact. energy: -0.721 local terms energy: -102.845370 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -22.650 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -321.275312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.275312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.275312 (E_RNA) where: Base-Base interactions energy: -234.054 where: short stacking energy: -89.208 Base-Backbone interact. energy: -1.749 local terms energy: -85.471895 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -294.787220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.787220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.787220 (E_RNA) where: Base-Base interactions energy: -207.312 where: short stacking energy: -82.212 Base-Backbone interact. energy: 3.071 local terms energy: -90.546399 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -227.434273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.434273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.434273 (E_RNA) where: Base-Base interactions energy: -142.504 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.538 local terms energy: -84.392624 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -13.410 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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -128.441944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.441944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.441944 (E_RNA) where: Base-Base interactions energy: -56.155 where: short stacking energy: -52.962 Base-Backbone interact. energy: -0.103 local terms energy: -72.183986 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -372.227886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.227886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.227886 (E_RNA) where: Base-Base interactions energy: -271.081 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.376 local terms energy: -100.771156 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -28.597 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -367.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.339919 (E_RNA) where: Base-Base interactions energy: -263.386 where: short stacking energy: -101.311 Base-Backbone interact. energy: -0.396 local terms energy: -103.558144 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -366.485583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.485583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.485583 (E_RNA) where: Base-Base interactions energy: -268.024 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.940 local terms energy: -97.521153 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -344.842481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.842481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.842481 (E_RNA) where: Base-Base interactions energy: -253.817 where: short stacking energy: -91.256 Base-Backbone interact. energy: -0.372 local terms energy: -90.653075 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -339.066071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.066071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.066071 (E_RNA) where: Base-Base interactions energy: -236.008 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.275 local terms energy: -102.783031 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -328.398059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.398059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.398059 (E_RNA) where: Base-Base interactions energy: -236.729 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.298 local terms energy: -91.371061 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -19.952 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -295.888557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.888557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.888557 (E_RNA) where: Base-Base interactions energy: -216.904 where: short stacking energy: -84.878 Base-Backbone interact. energy: -0.580 local terms energy: -78.404454 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -17.273 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -316.079615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.079615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.079615 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.526 local terms energy: -89.881572 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -12.448 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -231.410591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.410591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.410591 (E_RNA) where: Base-Base interactions energy: -150.126 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.171 local terms energy: -81.114036 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -16.035 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: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -95.809574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.809574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.809574 (E_RNA) where: Base-Base interactions energy: -32.824 where: short stacking energy: -32.824 Base-Backbone interact. energy: 1.774 local terms energy: -64.758810 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -375.476869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.476869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.476869 (E_RNA) where: Base-Base interactions energy: -269.472 where: short stacking energy: -106.482 Base-Backbone interact. energy: -0.523 local terms energy: -105.481805 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -366.161060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.161060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.161060 (E_RNA) where: Base-Base interactions energy: -263.435 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.165 local terms energy: -102.561915 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -361.923994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.923994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.923994 (E_RNA) where: Base-Base interactions energy: -257.051 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.365 local terms energy: -104.508122 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.483 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -333.723616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.723616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.723616 (E_RNA) where: Base-Base interactions energy: -238.067 where: short stacking energy: -98.359 Base-Backbone interact. energy: -0.359 local terms energy: -95.297769 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -27.739 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: 437 Temperature: 1.100000 Total energy: -340.853434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.853434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.853434 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.980 local terms energy: -90.161162 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -314.636138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.636138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.636138 (E_RNA) where: Base-Base interactions energy: -219.492 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.296 local terms energy: -94.848380 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -323.355228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.355228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.355228 (E_RNA) where: Base-Base interactions energy: -228.648 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.107 local terms energy: -94.600752 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -318.368305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.368305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.368305 (E_RNA) where: Base-Base interactions energy: -218.214 where: short stacking energy: -84.744 Base-Backbone interact. energy: 0.857 local terms energy: -101.011255 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -206.352869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.352869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.352869 (E_RNA) where: Base-Base interactions energy: -127.524 where: short stacking energy: -58.465 Base-Backbone interact. energy: -0.132 local terms energy: -78.696759 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -11.696 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -107.335468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.335468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.335468 (E_RNA) where: Base-Base interactions energy: -39.897 where: short stacking energy: -39.897 Base-Backbone interact. energy: -0.331 local terms energy: -67.106646 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -374.823060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.823060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.823060 (E_RNA) where: Base-Base interactions energy: -263.626 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.890 local terms energy: -110.307037 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -365.309377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.309377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.309377 (E_RNA) where: Base-Base interactions energy: -259.021 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.302 local terms energy: -105.986139 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -28.868 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -348.582993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.582993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.582993 (E_RNA) where: Base-Base interactions energy: -236.578 where: short stacking energy: -97.954 Base-Backbone interact. energy: -0.362 local terms energy: -111.643027 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -355.023832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.023832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.023832 (E_RNA) where: Base-Base interactions energy: -250.786 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.203 local terms energy: -104.035474 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -344.744447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.744447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.744447 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -94.502 Base-Backbone interact. energy: 0.319 local terms energy: -93.540367 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -22.707 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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -326.192953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.192953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.192953 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.886 local terms energy: -91.095551 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -327.723521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.723521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.723521 (E_RNA) where: Base-Base interactions energy: -234.811 where: short stacking energy: -98.943 Base-Backbone interact. energy: -0.298 local terms energy: -92.613919 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -326.204160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.204160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.204160 (E_RNA) where: Base-Base interactions energy: -235.574 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.546 local terms energy: -90.083620 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -227.465617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.465617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.465617 (E_RNA) where: Base-Base interactions energy: -143.789 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.889 local terms energy: -82.787624 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -9.699 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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -113.116795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.116795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.116795 (E_RNA) where: Base-Base interactions energy: -45.519 where: short stacking energy: -41.841 Base-Backbone interact. energy: -0.323 local terms energy: -67.275516 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: 3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -374.645643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.645643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.645643 (E_RNA) where: Base-Base interactions energy: -272.266 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.336 local terms energy: -102.043693 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -370.055420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.055420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.055420 (E_RNA) where: Base-Base interactions energy: -253.938 where: short stacking energy: -100.029 Base-Backbone interact. energy: 0.237 local terms energy: -116.354887 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -356.510194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.510194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.510194 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -99.701 Base-Backbone interact. energy: -1.308 local terms energy: -103.980248 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -358.043890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.043890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.043890 (E_RNA) where: Base-Base interactions energy: -248.794 where: short stacking energy: -92.712 Base-Backbone interact. energy: -0.220 local terms energy: -109.029827 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -353.936862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.936862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.936862 (E_RNA) where: Base-Base interactions energy: -250.775 where: short stacking energy: -95.697 Base-Backbone interact. energy: -0.188 local terms energy: -102.973486 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -316.860492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.860492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.860492 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -81.819 Base-Backbone interact. energy: -0.243 local terms energy: -93.698807 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -313.047494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.047494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.047494 (E_RNA) where: Base-Base interactions energy: -231.583 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.187 local terms energy: -81.278205 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -8.937 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -329.828926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.828926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.828926 (E_RNA) where: Base-Base interactions energy: -239.848 where: short stacking energy: -87.453 Base-Backbone interact. energy: 0.373 local terms energy: -90.354524 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -230.350474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.350474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.350474 (E_RNA) where: Base-Base interactions energy: -152.164 where: short stacking energy: -66.033 Base-Backbone interact. energy: -0.263 local terms energy: -77.923507 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -105.295405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.295405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.295405 (E_RNA) where: Base-Base interactions energy: -53.903 where: short stacking energy: -35.524 Base-Backbone interact. energy: -0.310 local terms energy: -51.082511 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: 2.264 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -367.866385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.866385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.866385 (E_RNA) where: Base-Base interactions energy: -260.664 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.718 local terms energy: -106.484866 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.222 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -367.114695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.114695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114695 (E_RNA) where: Base-Base interactions energy: -257.208 where: short stacking energy: -93.211 Base-Backbone interact. energy: -0.162 local terms energy: -109.744901 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -24.182 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: 440 Temperature: 1.000000 Total energy: -357.962472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.962472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.962472 (E_RNA) where: Base-Base interactions energy: -259.073 where: short stacking energy: -96.561 Base-Backbone interact. energy: -1.047 local terms energy: -97.842667 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -361.111060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.111060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.111060 (E_RNA) where: Base-Base interactions energy: -256.065 where: short stacking energy: -93.114 Base-Backbone interact. energy: -0.546 local terms energy: -104.499171 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -351.662624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.662624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.662624 (E_RNA) where: Base-Base interactions energy: -249.086 where: short stacking energy: -98.256 Base-Backbone interact. energy: -0.952 local terms energy: -101.624538 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -333.826473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.826473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.826473 (E_RNA) where: Base-Base interactions energy: -242.437 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.637 local terms energy: -90.752018 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -21.536 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: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -341.946712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.946712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.946712 (E_RNA) where: Base-Base interactions energy: -249.960 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.111 local terms energy: -91.875824 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -8.401 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -292.021973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.021973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.021973 (E_RNA) where: Base-Base interactions energy: -207.444 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.080 local terms energy: -84.498261 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -20.487 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: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -181.157765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.157765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.157765 (E_RNA) where: Base-Base interactions energy: -98.590 where: short stacking energy: -48.321 Base-Backbone interact. energy: -0.046 local terms energy: -82.522170 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -102.033717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.033717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.033717 (E_RNA) where: Base-Base interactions energy: -37.421 where: short stacking energy: -35.287 Base-Backbone interact. energy: 1.301 local terms energy: -65.914548 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -376.235643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.235643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.235643 (E_RNA) where: Base-Base interactions energy: -260.463 where: short stacking energy: -100.542 Base-Backbone interact. energy: -0.289 local terms energy: -115.483679 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -362.595380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.595380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.595380 (E_RNA) where: Base-Base interactions energy: -255.831 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.427 local terms energy: -106.336650 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -26.089 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -362.755974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.755974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.755974 (E_RNA) where: Base-Base interactions energy: -255.518 where: short stacking energy: -90.480 Base-Backbone interact. energy: -1.362 local terms energy: -105.876017 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -352.937705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.937705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.937705 (E_RNA) where: Base-Base interactions energy: -251.962 where: short stacking energy: -93.604 Base-Backbone interact. energy: -0.759 local terms energy: -100.216570 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -23.487 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -350.034321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.034321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.034321 (E_RNA) where: Base-Base interactions energy: -243.437 where: short stacking energy: -92.883 Base-Backbone interact. energy: -0.248 local terms energy: -106.349830 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -345.850447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.850447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.850447 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.465 local terms energy: -99.384815 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -19.144 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: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -322.363469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.363469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.363469 (E_RNA) where: Base-Base interactions energy: -225.499 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.437 local terms energy: -96.426841 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -293.560744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.560744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.560744 (E_RNA) where: Base-Base interactions energy: -203.594 where: short stacking energy: -81.526 Base-Backbone interact. energy: -0.023 local terms energy: -89.943247 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -10.522 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -253.563159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.563159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.563159 (E_RNA) where: Base-Base interactions energy: -172.758 where: short stacking energy: -83.643 Base-Backbone interact. energy: -0.186 local terms energy: -80.618986 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -2.285 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -136.167990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.167990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.167990 (E_RNA) where: Base-Base interactions energy: -59.686 where: short stacking energy: -38.609 Base-Backbone interact. energy: -0.152 local terms energy: -76.329825 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -373.760020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.760020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.760020 (E_RNA) where: Base-Base interactions energy: -273.119 where: short stacking energy: -98.523 Base-Backbone interact. energy: -0.335 local terms energy: -100.305291 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -24.916 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -371.297418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.297418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.297418 (E_RNA) where: Base-Base interactions energy: -261.165 where: short stacking energy: -104.018 Base-Backbone interact. energy: -3.287 local terms energy: -106.845774 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -25.869 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -363.854464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.854464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.854464 (E_RNA) where: Base-Base interactions energy: -268.103 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.216 local terms energy: -95.536080 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -22.232 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -358.679109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.679109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.679109 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.261 local terms energy: -105.139533 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -336.894862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.894862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.894862 (E_RNA) where: Base-Base interactions energy: -241.165 where: short stacking energy: -89.542 Base-Backbone interact. energy: -0.340 local terms energy: -95.389459 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -18.140 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -328.204981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.204981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.204981 (E_RNA) where: Base-Base interactions energy: -229.520 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.127 local terms energy: -98.557669 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -29.399 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -345.365159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.365159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.365159 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -102.182 Base-Backbone interact. energy: 0.731 local terms energy: -102.766362 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -10.758 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -305.109529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.109529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.109529 (E_RNA) where: Base-Base interactions energy: -217.073 where: short stacking energy: -82.971 Base-Backbone interact. energy: -0.345 local terms energy: -87.691201 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -21.554 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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -241.568412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.568412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.568412 (E_RNA) where: Base-Base interactions energy: -146.389 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.026 local terms energy: -95.153263 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -127.623689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.623689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.623689 (E_RNA) where: Base-Base interactions energy: -62.671 where: short stacking energy: -36.080 Base-Backbone interact. energy: -0.406 local terms energy: -64.546708 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -370.169790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.169790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.169790 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -97.735 Base-Backbone interact. energy: -0.246 local terms energy: -112.083885 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -363.158887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.158887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158887 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -91.309 Base-Backbone interact. energy: -0.288 local terms energy: -88.730807 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -359.716893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.716893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.716893 (E_RNA) where: Base-Base interactions energy: -258.984 where: short stacking energy: -87.587 Base-Backbone interact. energy: 0.122 local terms energy: -100.855102 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -354.109246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.109246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.109246 (E_RNA) where: Base-Base interactions energy: -247.685 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.345 local terms energy: -106.078887 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -351.678011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.678011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.678011 (E_RNA) where: Base-Base interactions energy: -245.825 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.595 local terms energy: -105.257919 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -25.350 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -329.699479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.699479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.699479 (E_RNA) where: Base-Base interactions energy: -227.255 where: short stacking energy: -95.966 Base-Backbone interact. energy: -1.476 local terms energy: -100.969265 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -332.636363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.636363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.636363 (E_RNA) where: Base-Base interactions energy: -231.339 where: short stacking energy: -98.922 Base-Backbone interact. energy: -0.380 local terms energy: -100.917555 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -314.618905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.618905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.618905 (E_RNA) where: Base-Base interactions energy: -224.182 where: short stacking energy: -84.951 Base-Backbone interact. energy: -0.680 local terms energy: -89.756866 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -18.960 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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -239.211380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.211380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.211380 (E_RNA) where: Base-Base interactions energy: -149.518 where: short stacking energy: -71.397 Base-Backbone interact. energy: -0.583 local terms energy: -89.110167 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -120.128445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.128445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.128445 (E_RNA) where: Base-Base interactions energy: -49.732 where: short stacking energy: -40.730 Base-Backbone interact. energy: -0.164 local terms energy: -70.231776 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -374.121613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.121613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.121613 (E_RNA) where: Base-Base interactions energy: -257.834 where: short stacking energy: -90.864 Base-Backbone interact. energy: -1.392 local terms energy: -114.895939 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -371.213440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.213440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.213440 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -94.531 Base-Backbone interact. energy: -0.278 local terms energy: -113.003306 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -26.094 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: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -355.188848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.188848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.188848 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.554 local terms energy: -106.941151 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -355.909487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.909487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.909487 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -91.133 Base-Backbone interact. energy: -0.115 local terms energy: -99.047332 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -340.867659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.867659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.867659 (E_RNA) where: Base-Base interactions energy: -245.113 where: short stacking energy: -84.813 Base-Backbone interact. energy: -0.091 local terms energy: -95.663945 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -338.944549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.944549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.944549 (E_RNA) where: Base-Base interactions energy: -247.195 where: short stacking energy: -85.060 Base-Backbone interact. energy: 0.776 local terms energy: -92.525205 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -320.011405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.011405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.011405 (E_RNA) where: Base-Base interactions energy: -225.055 where: short stacking energy: -88.833 Base-Backbone interact. energy: -0.250 local terms energy: -94.706179 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -22.059 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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -238.541871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.541871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.541871 (E_RNA) where: Base-Base interactions energy: -165.447 where: short stacking energy: -66.396 Base-Backbone interact. energy: -0.434 local terms energy: -72.661149 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -9.695 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -232.046305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.046305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.046305 (E_RNA) where: Base-Base interactions energy: -148.598 where: short stacking energy: -74.471 Base-Backbone interact. energy: 0.880 local terms energy: -84.328413 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -19.923 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -120.222918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.222918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.222918 (E_RNA) where: Base-Base interactions energy: -49.735 where: short stacking energy: -36.756 Base-Backbone interact. energy: 0.075 local terms energy: -70.562518 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -373.040255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.040255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.040255 (E_RNA) where: Base-Base interactions energy: -268.896 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.498 local terms energy: -103.646134 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -365.195789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.195789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.195789 (E_RNA) where: Base-Base interactions energy: -257.876 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.961 local terms energy: -106.358650 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -25.075 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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -350.106239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.106239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.106239 (E_RNA) where: Base-Base interactions energy: -244.166 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.937 local terms energy: -105.003446 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -349.568239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.568239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.568239 (E_RNA) where: Base-Base interactions energy: -245.536 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.438 local terms energy: -103.594182 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.693 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: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -354.556765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.556765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.556765 (E_RNA) where: Base-Base interactions energy: -249.159 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.113 local terms energy: -105.284896 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -326.588435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.588435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.588435 (E_RNA) where: Base-Base interactions energy: -235.703 where: short stacking energy: -101.275 Base-Backbone interact. energy: 2.268 local terms energy: -93.154263 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -14.639 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: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -317.287710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.287710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.287710 (E_RNA) where: Base-Base interactions energy: -229.029 where: short stacking energy: -88.049 Base-Backbone interact. energy: -0.129 local terms energy: -88.130475 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -259.239030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.239030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.239030 (E_RNA) where: Base-Base interactions energy: -164.542 where: short stacking energy: -81.475 Base-Backbone interact. energy: -0.186 local terms energy: -94.511048 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -22.137 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: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -199.439726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.439726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.439726 (E_RNA) where: Base-Base interactions energy: -119.617 where: short stacking energy: -57.944 Base-Backbone interact. energy: -0.169 local terms energy: -79.654182 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -106.577590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.577590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.577590 (E_RNA) where: Base-Base interactions energy: -42.933 where: short stacking energy: -28.924 Base-Backbone interact. energy: -1.581 local terms energy: -62.064277 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -364.599634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.599634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.599634 (E_RNA) where: Base-Base interactions energy: -265.437 where: short stacking energy: -99.678 Base-Backbone interact. energy: -0.835 local terms energy: -98.328320 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -25.626 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -365.870152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.870152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.870152 (E_RNA) where: Base-Base interactions energy: -257.580 where: short stacking energy: -101.108 Base-Backbone interact. energy: -0.703 local terms energy: -107.587710 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -372.849296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.849296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.849296 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -103.417 Base-Backbone interact. energy: -0.472 local terms energy: -113.870685 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -336.783591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.783591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.783591 (E_RNA) where: Base-Base interactions energy: -241.061 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.696 local terms energy: -95.026493 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -350.701868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.701868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.701868 (E_RNA) where: Base-Base interactions energy: -250.156 where: short stacking energy: -96.851 Base-Backbone interact. energy: -0.154 local terms energy: -100.392650 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -347.030442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.030442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.030442 (E_RNA) where: Base-Base interactions energy: -252.400 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.137 local terms energy: -94.493623 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -26.516 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: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -335.183340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.183340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.183340 (E_RNA) where: Base-Base interactions energy: -234.623 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.209 local terms energy: -100.351638 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -241.150393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.150393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.150393 (E_RNA) where: Base-Base interactions energy: -161.868 where: short stacking energy: -72.953 Base-Backbone interact. energy: -0.215 local terms energy: -79.067581 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -17.393 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: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -185.149135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.149135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.149135 (E_RNA) where: Base-Base interactions energy: -107.230 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.910 local terms energy: -77.009472 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -98.140548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.140548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.140548 (E_RNA) where: Base-Base interactions energy: -43.067 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.564 local terms energy: -54.509291 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: 6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -372.810132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.810132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.810132 (E_RNA) where: Base-Base interactions energy: -259.472 where: short stacking energy: -95.187 Base-Backbone interact. energy: -0.700 local terms energy: -112.638944 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -24.149 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -368.739764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.739764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.739764 (E_RNA) where: Base-Base interactions energy: -256.297 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.558 local terms energy: -111.884218 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -360.402345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.402345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.402345 (E_RNA) where: Base-Base interactions energy: -256.277 where: short stacking energy: -90.588 Base-Backbone interact. energy: -1.407 local terms energy: -102.718568 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -12.954 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -349.937244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.937244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.937244 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -94.889 Base-Backbone interact. energy: 0.068 local terms energy: -99.325338 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -328.800988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.800988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.800988 (E_RNA) where: Base-Base interactions energy: -230.286 where: short stacking energy: -96.474 Base-Backbone interact. energy: -0.844 local terms energy: -97.671520 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -341.312646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.312646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.312646 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.671 local terms energy: -98.854547 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -24.091 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -327.546721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.546721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.546721 (E_RNA) where: Base-Base interactions energy: -232.727 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.317 local terms energy: -94.502776 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -217.228524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.228524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.228524 (E_RNA) where: Base-Base interactions energy: -139.290 where: short stacking energy: -68.921 Base-Backbone interact. energy: 0.493 local terms energy: -78.431080 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -239.901600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.901600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.901600 (E_RNA) where: Base-Base interactions energy: -158.965 where: short stacking energy: -76.783 Base-Backbone interact. energy: 0.298 local terms energy: -81.234652 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -17.422 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: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -104.684413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.684413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.684413 (E_RNA) where: Base-Base interactions energy: -35.252 where: short stacking energy: -21.791 Base-Backbone interact. energy: 0.918 local terms energy: -70.350278 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -373.037423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.037423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.037423 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.207 local terms energy: -114.383808 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -366.324187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.324187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.324187 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.224 local terms energy: -105.581222 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -361.289649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.289649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289649 (E_RNA) where: Base-Base interactions energy: -243.690 where: short stacking energy: -93.350 Base-Backbone interact. energy: -1.468 local terms energy: -116.131343 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.958 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: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -356.574817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.574817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.574817 (E_RNA) where: Base-Base interactions energy: -252.844 where: short stacking energy: -95.927 Base-Backbone interact. energy: 2.055 local terms energy: -105.785745 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -353.029379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.029379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.029379 (E_RNA) where: Base-Base interactions energy: -250.206 where: short stacking energy: -97.542 Base-Backbone interact. energy: -0.715 local terms energy: -102.108059 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -318.927368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.927368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.927368 (E_RNA) where: Base-Base interactions energy: -224.741 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.218 local terms energy: -93.968421 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -340.737996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.737996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.737996 (E_RNA) where: Base-Base interactions energy: -227.585 where: short stacking energy: -83.033 Base-Backbone interact. energy: -0.274 local terms energy: -112.878485 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -206.527528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.527528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.527528 (E_RNA) where: Base-Base interactions energy: -117.025 where: short stacking energy: -61.596 Base-Backbone interact. energy: -2.038 local terms energy: -87.464596 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -225.603747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.603747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.603747 (E_RNA) where: Base-Base interactions energy: -144.468 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.692 local terms energy: -80.444180 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -117.949573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.949573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.949573 (E_RNA) where: Base-Base interactions energy: -39.756 where: short stacking energy: -34.220 Base-Backbone interact. energy: -0.395 local terms energy: -77.798678 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -369.421999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.421999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.421999 (E_RNA) where: Base-Base interactions energy: -254.627 where: short stacking energy: -96.784 Base-Backbone interact. energy: -0.636 local terms energy: -114.159331 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -15.811 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -373.243607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.243607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.243607 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -99.967 Base-Backbone interact. energy: -0.223 local terms energy: -112.735236 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -361.034523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.034523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.034523 (E_RNA) where: Base-Base interactions energy: -253.462 where: short stacking energy: -94.230 Base-Backbone interact. energy: -0.344 local terms energy: -107.228134 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -353.429138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.429138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.429138 (E_RNA) where: Base-Base interactions energy: -252.001 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.258 local terms energy: -101.170428 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -24.711 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -351.306450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.306450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.306450 (E_RNA) where: Base-Base interactions energy: -248.933 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.827 local terms energy: -101.546501 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -346.150005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.150005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.150005 (E_RNA) where: Base-Base interactions energy: -248.042 where: short stacking energy: -91.026 Base-Backbone interact. energy: -0.177 local terms energy: -97.930872 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -10.418 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -327.647604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.647604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.647604 (E_RNA) where: Base-Base interactions energy: -233.787 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.162 local terms energy: -93.699410 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -12.613 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -238.997043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.997043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.997043 (E_RNA) where: Base-Base interactions energy: -153.559 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.160 local terms energy: -85.278626 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -214.614531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.614531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.614531 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -59.265 Base-Backbone interact. energy: -0.192 local terms energy: -69.677775 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -129.652915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.652915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.652915 (E_RNA) where: Base-Base interactions energy: -54.608 where: short stacking energy: -54.608 Base-Backbone interact. energy: -0.318 local terms energy: -74.727339 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -377.985361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.985361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.985361 (E_RNA) where: Base-Base interactions energy: -261.319 where: short stacking energy: -99.383 Base-Backbone interact. energy: -1.569 local terms energy: -115.097342 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -30.667 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -372.512523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.512523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.512523 (E_RNA) where: Base-Base interactions energy: -253.635 where: short stacking energy: -99.178 Base-Backbone interact. energy: -0.295 local terms energy: -118.583291 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -362.127231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.127231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.127231 (E_RNA) where: Base-Base interactions energy: -259.586 where: short stacking energy: -91.172 Base-Backbone interact. energy: -0.356 local terms energy: -102.185163 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -356.266233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.266233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.266233 (E_RNA) where: Base-Base interactions energy: -250.413 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.424 local terms energy: -105.428862 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -12.556 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: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -349.085695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.085695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.085695 (E_RNA) where: Base-Base interactions energy: -244.870 where: short stacking energy: -96.735 Base-Backbone interact. energy: -0.295 local terms energy: -103.921144 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -333.754274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.754274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.754274 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -100.651 Base-Backbone interact. energy: -0.340 local terms energy: -98.173871 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -25.855 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -315.728520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.728520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.728520 (E_RNA) where: Base-Base interactions energy: -215.541 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.070 local terms energy: -100.117999 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -27.914 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: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -236.292719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.292719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.292719 (E_RNA) where: Base-Base interactions energy: -144.982 where: short stacking energy: -72.540 Base-Backbone interact. energy: -0.189 local terms energy: -91.121616 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -15.435 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -275.750180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.750180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.750180 (E_RNA) where: Base-Base interactions energy: -190.751 where: short stacking energy: -70.509 Base-Backbone interact. energy: -0.024 local terms energy: -84.975047 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -20.469 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -130.813987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.813987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.813987 (E_RNA) where: Base-Base interactions energy: -67.587 where: short stacking energy: -37.314 Base-Backbone interact. energy: -0.393 local terms energy: -62.833537 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -370.937888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.937888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.937888 (E_RNA) where: Base-Base interactions energy: -262.533 where: short stacking energy: -103.465 Base-Backbone interact. energy: -0.137 local terms energy: -108.267867 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -25.509 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -357.653502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.653502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.653502 (E_RNA) where: Base-Base interactions energy: -255.412 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.579 local terms energy: -101.662852 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -24.139 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -364.077354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.077354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.077354 (E_RNA) where: Base-Base interactions energy: -254.889 where: short stacking energy: -95.343 Base-Backbone interact. energy: -1.149 local terms energy: -108.038748 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -356.747647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.747647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.747647 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -99.864 Base-Backbone interact. energy: -1.224 local terms energy: -101.296991 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -29.749 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: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -350.085204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.085204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.085204 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -83.170 Base-Backbone interact. energy: -0.407 local terms energy: -99.330978 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -23.221 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -333.567216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.567216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.567216 (E_RNA) where: Base-Base interactions energy: -230.519 where: short stacking energy: -90.554 Base-Backbone interact. energy: -0.161 local terms energy: -102.887764 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -29.985 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -322.759310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.759310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.759310 (E_RNA) where: Base-Base interactions energy: -231.115 where: short stacking energy: -88.220 Base-Backbone interact. energy: 1.594 local terms energy: -93.238110 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -304.677247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.677247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.677247 (E_RNA) where: Base-Base interactions energy: -215.529 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.322 local terms energy: -88.825958 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -243.513237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.513237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.513237 (E_RNA) where: Base-Base interactions energy: -159.509 where: short stacking energy: -77.578 Base-Backbone interact. energy: 0.431 local terms energy: -84.435947 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -15.018 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -145.256924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.256924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.256924 (E_RNA) where: Base-Base interactions energy: -71.573 where: short stacking energy: -42.251 Base-Backbone interact. energy: 0.172 local terms energy: -73.855668 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -373.880058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.880058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.880058 (E_RNA) where: Base-Base interactions energy: -265.761 where: short stacking energy: -102.926 Base-Backbone interact. energy: -0.201 local terms energy: -107.917390 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -364.272052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.272052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.272052 (E_RNA) where: Base-Base interactions energy: -263.347 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.493 local terms energy: -100.431731 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -361.044993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.044993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.044993 (E_RNA) where: Base-Base interactions energy: -259.018 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.184 local terms energy: -101.842593 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -14.091 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -356.593207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.593207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.593207 (E_RNA) where: Base-Base interactions energy: -253.914 where: short stacking energy: -98.003 Base-Backbone interact. energy: -0.259 local terms energy: -102.419848 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -25.782 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -343.743191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.743191 (E_RNA) where: Base-Base interactions energy: -239.419 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.146 local terms energy: -104.178162 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -338.859918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.859918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.859918 (E_RNA) where: Base-Base interactions energy: -244.816 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.395 local terms energy: -93.649654 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -278.763898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.763898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.763898 (E_RNA) where: Base-Base interactions energy: -191.022 where: short stacking energy: -87.968 Base-Backbone interact. energy: -0.488 local terms energy: -87.253244 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -307.410750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.410750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.410750 (E_RNA) where: Base-Base interactions energy: -218.284 where: short stacking energy: -83.141 Base-Backbone interact. energy: -0.187 local terms energy: -88.938985 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.240 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -233.921092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.921092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.921092 (E_RNA) where: Base-Base interactions energy: -152.439 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.335 local terms energy: -81.146725 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -143.621882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.621882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.621882 (E_RNA) where: Base-Base interactions energy: -64.764 where: short stacking energy: -43.778 Base-Backbone interact. energy: -0.124 local terms energy: -78.733644 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -6.177 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -383.249316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.249316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.249316 (E_RNA) where: Base-Base interactions energy: -265.929 where: short stacking energy: -109.218 Base-Backbone interact. energy: -0.517 local terms energy: -116.802593 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -29.299 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -350.786495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.786495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.786495 (E_RNA) where: Base-Base interactions energy: -248.090 where: short stacking energy: -95.585 Base-Backbone interact. energy: 1.213 local terms energy: -103.909798 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -365.827054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.827054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.827054 (E_RNA) where: Base-Base interactions energy: -257.510 where: short stacking energy: -98.304 Base-Backbone interact. energy: -0.945 local terms energy: -107.372496 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -356.053639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.053639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.053639 (E_RNA) where: Base-Base interactions energy: -256.370 where: short stacking energy: -98.300 Base-Backbone interact. energy: -0.120 local terms energy: -99.563107 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -350.176861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.176861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.176861 (E_RNA) where: Base-Base interactions energy: -243.984 where: short stacking energy: -90.646 Base-Backbone interact. energy: 0.388 local terms energy: -106.580385 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -15.205 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: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -331.674659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.674659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.674659 (E_RNA) where: Base-Base interactions energy: -231.810 where: short stacking energy: -88.472 Base-Backbone interact. energy: -1.074 local terms energy: -98.790991 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -312.642922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.642922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.642922 (E_RNA) where: Base-Base interactions energy: -224.167 where: short stacking energy: -85.637 Base-Backbone interact. energy: -0.686 local terms energy: -87.790175 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -299.978682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.978682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.978682 (E_RNA) where: Base-Base interactions energy: -204.598 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.070 local terms energy: -95.310643 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -239.775735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.775735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.775735 (E_RNA) where: Base-Base interactions energy: -160.484 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.272 local terms energy: -79.019562 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -17.103 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -117.903470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.903470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.903470 (E_RNA) where: Base-Base interactions energy: -59.389 where: short stacking energy: -38.483 Base-Backbone interact. energy: -1.818 local terms energy: -56.696292 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -369.677832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.677832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.677832 (E_RNA) where: Base-Base interactions energy: -261.133 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.184 local terms energy: -108.361517 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -365.667242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.667242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667242 (E_RNA) where: Base-Base interactions energy: -260.788 where: short stacking energy: -98.325 Base-Backbone interact. energy: -0.255 local terms energy: -104.623679 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -366.417645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.417645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.417645 (E_RNA) where: Base-Base interactions energy: -253.710 where: short stacking energy: -102.414 Base-Backbone interact. energy: -1.324 local terms energy: -111.383584 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -352.690521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.690521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.690521 (E_RNA) where: Base-Base interactions energy: -244.082 where: short stacking energy: -88.342 Base-Backbone interact. energy: -2.207 local terms energy: -106.402014 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -340.216522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.216522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.216522 (E_RNA) where: Base-Base interactions energy: -246.282 where: short stacking energy: -89.102 Base-Backbone interact. energy: -1.415 local terms energy: -92.519781 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -327.617918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.617918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.617918 (E_RNA) where: Base-Base interactions energy: -223.623 where: short stacking energy: -95.303 Base-Backbone interact. energy: -0.166 local terms energy: -103.829025 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -346.567252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.567252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.567252 (E_RNA) where: Base-Base interactions energy: -246.935 where: short stacking energy: -90.686 Base-Backbone interact. energy: -0.517 local terms energy: -99.114451 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -312.350312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.350312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.350312 (E_RNA) where: Base-Base interactions energy: -222.114 where: short stacking energy: -82.144 Base-Backbone interact. energy: -0.548 local terms energy: -89.688008 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -226.226304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.226304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.226304 (E_RNA) where: Base-Base interactions energy: -146.331 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.097 local terms energy: -79.797973 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -18.124 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -110.788229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.788229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.788229 (E_RNA) where: Base-Base interactions energy: -41.220 where: short stacking energy: -28.434 Base-Backbone interact. energy: 0.676 local terms energy: -70.244175 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -380.129309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.129309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.129309 (E_RNA) where: Base-Base interactions energy: -269.989 where: short stacking energy: -102.258 Base-Backbone interact. energy: -2.531 local terms energy: -107.609162 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -364.559621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.559621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.559621 (E_RNA) where: Base-Base interactions energy: -257.535 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.228 local terms energy: -106.796032 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -365.444523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.444523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.444523 (E_RNA) where: Base-Base interactions energy: -253.714 where: short stacking energy: -91.528 Base-Backbone interact. energy: -0.269 local terms energy: -111.461763 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -25.761 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: 455 Temperature: 1.050000 Total energy: -357.963635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.963635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.963635 (E_RNA) where: Base-Base interactions energy: -249.407 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.534 local terms energy: -108.022207 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -26.740 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: 455 Temperature: 1.100000 Total energy: -357.389306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.389306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.389306 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.465 local terms energy: -107.043567 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -27.193 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -354.846024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.846024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.846024 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -91.976 Base-Backbone interact. energy: -0.355 local terms energy: -104.800935 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -338.877838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.877838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.877838 (E_RNA) where: Base-Base interactions energy: -242.191 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.206 local terms energy: -96.480471 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -7.722 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: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -248.056758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.056758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.056758 (E_RNA) where: Base-Base interactions energy: -155.587 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.209 local terms energy: -92.260697 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -279.502741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.502741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.502741 (E_RNA) where: Base-Base interactions energy: -200.103 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.964 local terms energy: -78.435456 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -8.490 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: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -96.608283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.608283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.608283 (E_RNA) where: Base-Base interactions energy: -34.753 where: short stacking energy: -31.731 Base-Backbone interact. energy: 0.018 local terms energy: -61.873657 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -372.048749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.048749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.048749 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -104.461 Base-Backbone interact. energy: -0.146 local terms energy: -110.749350 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -27.829 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: 456 Temperature: 0.950000 Total energy: -374.506470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.506470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.506470 (E_RNA) where: Base-Base interactions energy: -256.735 where: short stacking energy: -102.309 Base-Backbone interact. energy: -0.581 local terms energy: -117.190403 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -30.233 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -365.201525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.201525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.201525 (E_RNA) where: Base-Base interactions energy: -259.378 where: short stacking energy: -101.456 Base-Backbone interact. energy: 1.537 local terms energy: -107.360499 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -350.029287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.029287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.029287 (E_RNA) where: Base-Base interactions energy: -244.555 where: short stacking energy: -89.037 Base-Backbone interact. energy: -1.445 local terms energy: -104.029392 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -14.802 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -347.327739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.327739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.327739 (E_RNA) where: Base-Base interactions energy: -254.384 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.472 local terms energy: -92.472546 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -336.251054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.251054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.251054 (E_RNA) where: Base-Base interactions energy: -241.607 where: short stacking energy: -92.191 Base-Backbone interact. energy: -0.094 local terms energy: -94.550262 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -7.443 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: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -335.283693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.283693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.283693 (E_RNA) where: Base-Base interactions energy: -241.005 where: short stacking energy: -93.127 Base-Backbone interact. energy: -0.316 local terms energy: -93.962309 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -246.602389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.602389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.602389 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -78.887 Base-Backbone interact. energy: -0.500 local terms energy: -87.279169 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -245.604554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.604554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.604554 (E_RNA) where: Base-Base interactions energy: -169.136 where: short stacking energy: -59.649 Base-Backbone interact. energy: -1.674 local terms energy: -74.794259 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -108.108088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.108088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.108088 (E_RNA) where: Base-Base interactions energy: -40.236 where: short stacking energy: -39.503 Base-Backbone interact. energy: -0.071 local terms energy: -67.800708 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -370.797061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.797061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.797061 (E_RNA) where: Base-Base interactions energy: -257.924 where: short stacking energy: -102.341 Base-Backbone interact. energy: -0.146 local terms energy: -112.727382 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -369.413753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.413753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.413753 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.607 local terms energy: -106.808132 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -368.871271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.871271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.871271 (E_RNA) where: Base-Base interactions energy: -252.862 where: short stacking energy: -95.109 Base-Backbone interact. energy: -0.817 local terms energy: -115.192371 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -16.241 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: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -355.868308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.868308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.868308 (E_RNA) where: Base-Base interactions energy: -252.674 where: short stacking energy: -107.521 Base-Backbone interact. energy: 0.528 local terms energy: -103.722463 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -19.928 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -340.873764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.873764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.873764 (E_RNA) where: Base-Base interactions energy: -239.991 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.880 local terms energy: -100.002142 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -338.250520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.250520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.250520 (E_RNA) where: Base-Base interactions energy: -247.767 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.496 local terms energy: -89.987656 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -9.762 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -333.892376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.892376 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.284 local terms energy: -97.124467 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -275.456470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.456470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.456470 (E_RNA) where: Base-Base interactions energy: -189.356 where: short stacking energy: -66.854 Base-Backbone interact. energy: -0.520 local terms energy: -85.580659 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -240.594613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.594613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.594613 (E_RNA) where: Base-Base interactions energy: -153.030 where: short stacking energy: -77.087 Base-Backbone interact. energy: 0.041 local terms energy: -87.604767 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -121.455351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.455351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.455351 (E_RNA) where: Base-Base interactions energy: -48.439 where: short stacking energy: -35.345 Base-Backbone interact. energy: -0.508 local terms energy: -72.508878 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: 0.020 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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -374.658083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.658083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.658083 (E_RNA) where: Base-Base interactions energy: -264.039 where: short stacking energy: -103.017 Base-Backbone interact. energy: -0.269 local terms energy: -110.350026 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -360.926930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.926930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.926930 (E_RNA) where: Base-Base interactions energy: -253.971 where: short stacking energy: -96.150 Base-Backbone interact. energy: -0.995 local terms energy: -105.961013 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -362.868254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.868254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868254 (E_RNA) where: Base-Base interactions energy: -248.913 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.158 local terms energy: -113.797495 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -346.696879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.696879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.696879 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.321 local terms energy: -100.108387 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -353.404385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.404385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.404385 (E_RNA) where: Base-Base interactions energy: -250.115 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.679 local terms energy: -102.609997 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -27.206 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -343.411616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.411616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.411616 (E_RNA) where: Base-Base interactions energy: -246.823 where: short stacking energy: -92.957 Base-Backbone interact. energy: -0.019 local terms energy: -96.569618 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -333.290500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.290500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.290500 (E_RNA) where: Base-Base interactions energy: -236.593 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.216 local terms energy: -96.481359 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -310.914255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.914255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.914255 (E_RNA) where: Base-Base interactions energy: -214.366 where: short stacking energy: -97.611 Base-Backbone interact. energy: -0.299 local terms energy: -96.249018 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -244.878090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.878090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.878090 (E_RNA) where: Base-Base interactions energy: -151.064 where: short stacking energy: -71.434 Base-Backbone interact. energy: -0.812 local terms energy: -93.002056 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -18.741 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -102.077139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.077139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.077139 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -32.268 Base-Backbone interact. energy: -0.263 local terms energy: -67.344242 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -2.153 tors. eta vs tors. theta energy: -7.401 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -374.489788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.489788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.489788 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.186 local terms energy: -110.620857 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -26.756 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -368.956246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.956246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.956246 (E_RNA) where: Base-Base interactions energy: -264.159 where: short stacking energy: -98.338 Base-Backbone interact. energy: -2.718 local terms energy: -102.079742 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -23.820 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: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -360.441087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.441087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.441087 (E_RNA) where: Base-Base interactions energy: -257.308 where: short stacking energy: -94.608 Base-Backbone interact. energy: -0.298 local terms energy: -102.834754 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -26.894 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -360.121069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.121069 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -96.159 Base-Backbone interact. energy: -0.172 local terms energy: -102.131587 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -22.908 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -365.499130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.499130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.499130 (E_RNA) where: Base-Base interactions energy: -255.306 where: short stacking energy: -103.141 Base-Backbone interact. energy: -0.935 local terms energy: -109.258183 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -337.196215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.196215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.196215 (E_RNA) where: Base-Base interactions energy: -236.375 where: short stacking energy: -95.518 Base-Backbone interact. energy: -0.182 local terms energy: -100.639441 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.723 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: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -334.928184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.928184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.928184 (E_RNA) where: Base-Base interactions energy: -229.031 where: short stacking energy: -84.088 Base-Backbone interact. energy: -0.996 local terms energy: -104.900624 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -23.429 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: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -298.810736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.810736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.810736 (E_RNA) where: Base-Base interactions energy: -216.944 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.327 local terms energy: -81.540083 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -236.740062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.740062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.740062 (E_RNA) where: Base-Base interactions energy: -152.047 where: short stacking energy: -72.913 Base-Backbone interact. energy: 1.129 local terms energy: -85.821594 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -107.642978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.642978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.642978 (E_RNA) where: Base-Base interactions energy: -39.020 where: short stacking energy: -37.806 Base-Backbone interact. energy: -0.131 local terms energy: -68.492228 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -370.972679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.972679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.972679 (E_RNA) where: Base-Base interactions energy: -259.636 where: short stacking energy: -91.461 Base-Backbone interact. energy: -0.923 local terms energy: -110.413554 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -367.020874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.020874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.020874 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.895 local terms energy: -110.945428 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -358.599266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.599266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.599266 (E_RNA) where: Base-Base interactions energy: -258.874 where: short stacking energy: -97.691 Base-Backbone interact. energy: 0.797 local terms energy: -100.522417 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -23.690 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: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -354.057075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.057075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.057075 (E_RNA) where: Base-Base interactions energy: -246.511 where: short stacking energy: -95.095 Base-Backbone interact. energy: -0.124 local terms energy: -107.421996 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -28.550 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -341.462453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.462453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.462453 (E_RNA) where: Base-Base interactions energy: -243.374 where: short stacking energy: -91.362 Base-Backbone interact. energy: 1.460 local terms energy: -99.548112 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -24.957 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -336.004438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.004438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.004438 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.333 local terms energy: -96.493906 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -324.742601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.742601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.742601 (E_RNA) where: Base-Base interactions energy: -231.504 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.624 local terms energy: -92.614236 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -308.229658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.229658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.229658 (E_RNA) where: Base-Base interactions energy: -223.478 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.440 local terms energy: -84.311511 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -195.874229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.874229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.874229 (E_RNA) where: Base-Base interactions energy: -119.270 where: short stacking energy: -53.171 Base-Backbone interact. energy: -2.113 local terms energy: -74.491275 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -103.362947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.362947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.362947 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -36.837 Base-Backbone interact. energy: 0.035 local terms energy: -66.561518 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -376.522192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.522192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.522192 (E_RNA) where: Base-Base interactions energy: -269.825 where: short stacking energy: -102.361 Base-Backbone interact. energy: -1.384 local terms energy: -105.312802 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -28.396 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: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -359.471896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.471896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.471896 (E_RNA) where: Base-Base interactions energy: -256.355 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.133 local terms energy: -102.983141 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -369.507539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.507539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.507539 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.253 local terms energy: -106.302074 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -362.803120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.803120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.803120 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.832 local terms energy: -106.145767 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.204 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -347.179481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.179481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.179481 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -84.241 Base-Backbone interact. energy: -0.229 local terms energy: -99.239061 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -341.133875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.133875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.133875 (E_RNA) where: Base-Base interactions energy: -243.350 where: short stacking energy: -90.162 Base-Backbone interact. energy: -0.461 local terms energy: -97.322940 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -334.064504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.064504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.064504 (E_RNA) where: Base-Base interactions energy: -238.568 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.439 local terms energy: -95.057776 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -314.902815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.902815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.902815 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -79.614 Base-Backbone interact. energy: -0.673 local terms energy: -87.047342 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -215.797297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.797297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.797297 (E_RNA) where: Base-Base interactions energy: -138.583 where: short stacking energy: -62.384 Base-Backbone interact. energy: 0.405 local terms energy: -77.619919 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -104.954392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.954392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954392 (E_RNA) where: Base-Base interactions energy: -39.693 where: short stacking energy: -39.693 Base-Backbone interact. energy: -0.167 local terms energy: -65.094410 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -367.809585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.809585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.809585 (E_RNA) where: Base-Base interactions energy: -256.697 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.134 local terms energy: -110.978725 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -362.267268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.267268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.267268 (E_RNA) where: Base-Base interactions energy: -253.335 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.255 local terms energy: -108.676827 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -358.760758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.760758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.760758 (E_RNA) where: Base-Base interactions energy: -251.587 where: short stacking energy: -99.856 Base-Backbone interact. energy: -0.255 local terms energy: -106.918786 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -24.903 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -348.847900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.847900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.847900 (E_RNA) where: Base-Base interactions energy: -248.357 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.212 local terms energy: -100.279134 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -340.830240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.830240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.830240 (E_RNA) where: Base-Base interactions energy: -242.916 where: short stacking energy: -94.846 Base-Backbone interact. energy: -0.403 local terms energy: -97.511336 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -344.960491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.960491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.960491 (E_RNA) where: Base-Base interactions energy: -246.079 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.255 local terms energy: -98.626704 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -327.027531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.027531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.027531 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -89.702 Base-Backbone interact. energy: -0.197 local terms energy: -93.529443 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -288.686254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.686254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.686254 (E_RNA) where: Base-Base interactions energy: -200.481 where: short stacking energy: -79.846 Base-Backbone interact. energy: -0.282 local terms energy: -87.923984 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -18.644 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: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -213.778348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.778348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.778348 (E_RNA) where: Base-Base interactions energy: -130.204 where: short stacking energy: -64.499 Base-Backbone interact. energy: 0.832 local terms energy: -84.405493 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -105.038712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.038712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.038712 (E_RNA) where: Base-Base interactions energy: -37.037 where: short stacking energy: -31.686 Base-Backbone interact. energy: -0.145 local terms energy: -67.857221 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -6.036 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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -372.562016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.562016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.562016 (E_RNA) where: Base-Base interactions energy: -263.380 where: short stacking energy: -102.403 Base-Backbone interact. energy: -0.611 local terms energy: -108.571213 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -30.686 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -368.045225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.045225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.045225 (E_RNA) where: Base-Base interactions energy: -261.454 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.054 local terms energy: -106.536763 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -11.334 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -359.153773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.153773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.153773 (E_RNA) where: Base-Base interactions energy: -260.430 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.149 local terms energy: -98.574796 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -26.190 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -361.595839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.595839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.595839 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.318 local terms energy: -107.275716 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -26.109 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: 463 Temperature: 1.100000 Total energy: -349.073751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.073751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.073751 (E_RNA) where: Base-Base interactions energy: -252.168 where: short stacking energy: -90.001 Base-Backbone interact. energy: -0.187 local terms energy: -96.718127 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -339.231566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.231566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.231566 (E_RNA) where: Base-Base interactions energy: -243.605 where: short stacking energy: -89.835 Base-Backbone interact. energy: -0.799 local terms energy: -94.827720 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -321.287607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.287607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.287607 (E_RNA) where: Base-Base interactions energy: -225.017 where: short stacking energy: -98.584 Base-Backbone interact. energy: -0.123 local terms energy: -96.147421 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -308.664299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.664299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.664299 (E_RNA) where: Base-Base interactions energy: -218.048 where: short stacking energy: -81.979 Base-Backbone interact. energy: 0.754 local terms energy: -91.370346 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -240.949359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.949359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.949359 (E_RNA) where: Base-Base interactions energy: -153.439 where: short stacking energy: -71.227 Base-Backbone interact. energy: -0.087 local terms energy: -87.423841 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -111.342604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.342604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.342604 (E_RNA) where: Base-Base interactions energy: -46.065 where: short stacking energy: -41.742 Base-Backbone interact. energy: -0.221 local terms energy: -65.056501 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -376.702224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.702224 (E_RNA) where: Base-Base interactions energy: -262.382 where: short stacking energy: -101.818 Base-Backbone interact. energy: -0.487 local terms energy: -113.833523 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -359.984569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.984569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.984569 (E_RNA) where: Base-Base interactions energy: -252.752 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.553 local terms energy: -106.680141 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -27.199 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -352.186328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.186328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.186328 (E_RNA) where: Base-Base interactions energy: -247.799 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.296 local terms energy: -104.091917 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -352.249953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.249953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.249953 (E_RNA) where: Base-Base interactions energy: -251.444 where: short stacking energy: -100.204 Base-Backbone interact. energy: -0.308 local terms energy: -100.497373 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -27.360 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -347.591168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.591168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.591168 (E_RNA) where: Base-Base interactions energy: -248.557 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.354 local terms energy: -98.679865 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -340.018691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.018691 (E_RNA) where: Base-Base interactions energy: -248.434 where: short stacking energy: -89.027 Base-Backbone interact. energy: -0.170 local terms energy: -91.414733 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -291.017406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.017406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.017406 (E_RNA) where: Base-Base interactions energy: -190.676 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.569 local terms energy: -99.772379 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -303.021723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.021723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.021723 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -69.742 Base-Backbone interact. energy: -0.607 local terms energy: -93.451665 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -237.036019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.036019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.036019 (E_RNA) where: Base-Base interactions energy: -152.237 where: short stacking energy: -72.092 Base-Backbone interact. energy: -0.554 local terms energy: -84.245430 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -17.385 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: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -120.670553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.670553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.670553 (E_RNA) where: Base-Base interactions energy: -67.145 where: short stacking energy: -52.452 Base-Backbone interact. energy: -0.017 local terms energy: -53.508618 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -366.729520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.729520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.729520 (E_RNA) where: Base-Base interactions energy: -256.812 where: short stacking energy: -97.557 Base-Backbone interact. energy: -1.565 local terms energy: -108.352178 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -360.865979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.865979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.865979 (E_RNA) where: Base-Base interactions energy: -258.964 where: short stacking energy: -100.047 Base-Backbone interact. energy: -0.612 local terms energy: -101.290585 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -24.075 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: 465 Temperature: 1.000000 Total energy: -355.423848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.423848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.423848 (E_RNA) where: Base-Base interactions energy: -245.782 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.264 local terms energy: -109.377266 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -17.155 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -348.972573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.972573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.972573 (E_RNA) where: Base-Base interactions energy: -240.533 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.475 local terms energy: -107.964566 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -350.308196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.308196 (E_RNA) where: Base-Base interactions energy: -249.600 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.529 local terms energy: -100.179730 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -28.009 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -336.154134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.154134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.154134 (E_RNA) where: Base-Base interactions energy: -237.934 where: short stacking energy: -86.553 Base-Backbone interact. energy: -0.260 local terms energy: -97.959888 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -20.939 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -324.742201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.742201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.742201 (E_RNA) where: Base-Base interactions energy: -230.009 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.283 local terms energy: -94.450228 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -247.088928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.088928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.088928 (E_RNA) where: Base-Base interactions energy: -159.731 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.293 local terms energy: -87.065195 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -17.245 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: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -301.460990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.460990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460990 (E_RNA) where: Base-Base interactions energy: -220.523 where: short stacking energy: -84.668 Base-Backbone interact. energy: -0.281 local terms energy: -80.657035 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -97.224571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.224571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.224571 (E_RNA) where: Base-Base interactions energy: -43.577 where: short stacking energy: -22.997 Base-Backbone interact. energy: -0.558 local terms energy: -53.089736 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: 6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -367.417642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.417642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.417642 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -90.244 Base-Backbone interact. energy: -0.315 local terms energy: -106.542090 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -365.782617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.782617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.782617 (E_RNA) where: Base-Base interactions energy: -256.592 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.501 local terms energy: -108.689411 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -361.707756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.707756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.707756 (E_RNA) where: Base-Base interactions energy: -255.640 where: short stacking energy: -95.287 Base-Backbone interact. energy: -0.236 local terms energy: -105.831239 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -28.830 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: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -353.424454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.424454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.424454 (E_RNA) where: Base-Base interactions energy: -256.603 where: short stacking energy: -99.204 Base-Backbone interact. energy: -0.132 local terms energy: -96.688795 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -351.557385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.557385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.557385 (E_RNA) where: Base-Base interactions energy: -239.141 where: short stacking energy: -90.013 Base-Backbone interact. energy: -0.204 local terms energy: -112.212348 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -15.530 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: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -323.441632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.441632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.441632 (E_RNA) where: Base-Base interactions energy: -223.067 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.108 local terms energy: -100.266167 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -26.229 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: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -306.723496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.723496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.723496 (E_RNA) where: Base-Base interactions energy: -218.058 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.416 local terms energy: -88.249003 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -233.490610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.490610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.490610 (E_RNA) where: Base-Base interactions energy: -153.618 where: short stacking energy: -72.342 Base-Backbone interact. energy: -0.253 local terms energy: -79.620411 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -293.142481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.142481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.142481 (E_RNA) where: Base-Base interactions energy: -225.054 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.195 local terms energy: -67.893628 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -8.474 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -147.889112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.889112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.889112 (E_RNA) where: Base-Base interactions energy: -85.657 where: short stacking energy: -41.323 Base-Backbone interact. energy: -0.035 local terms energy: -62.197655 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -4.166 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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -366.727889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.727889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.727889 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.499 local terms energy: -109.632749 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -27.284 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: 467 Temperature: 0.950000 Total energy: -361.533718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.533718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.533718 (E_RNA) where: Base-Base interactions energy: -251.232 where: short stacking energy: -93.066 Base-Backbone interact. energy: -1.397 local terms energy: -108.904526 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -361.070571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.070571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.070571 (E_RNA) where: Base-Base interactions energy: -259.642 where: short stacking energy: -97.355 Base-Backbone interact. energy: 0.433 local terms energy: -101.861373 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -359.438386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438386 (E_RNA) where: Base-Base interactions energy: -264.070 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.249 local terms energy: -95.119588 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -342.014791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.014791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.014791 (E_RNA) where: Base-Base interactions energy: -241.677 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.079 local terms energy: -100.258891 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -323.541545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.541545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.541545 (E_RNA) where: Base-Base interactions energy: -227.038 where: short stacking energy: -89.081 Base-Backbone interact. energy: -0.069 local terms energy: -96.435306 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -298.075286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.075286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.075286 (E_RNA) where: Base-Base interactions energy: -199.491 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.213 local terms energy: -98.371029 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -21.773 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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -317.209811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.209811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.209811 (E_RNA) where: Base-Base interactions energy: -220.803 where: short stacking energy: -87.081 Base-Backbone interact. energy: -0.452 local terms energy: -95.954222 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -25.538 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -235.777721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.777721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.777721 (E_RNA) where: Base-Base interactions energy: -154.267 where: short stacking energy: -73.108 Base-Backbone interact. energy: -0.120 local terms energy: -81.390123 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -133.365559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.365559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.365559 (E_RNA) where: Base-Base interactions energy: -72.476 where: short stacking energy: -55.072 Base-Backbone interact. energy: -0.092 local terms energy: -60.796943 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -375.471352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.471352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.471352 (E_RNA) where: Base-Base interactions energy: -262.571 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.258 local terms energy: -112.642709 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -370.486535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.486535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486535 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.244 local terms energy: -102.939344 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -349.542820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.542820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.542820 (E_RNA) where: Base-Base interactions energy: -242.894 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.270 local terms energy: -106.379052 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -21.724 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: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -350.498875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.498875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.498875 (E_RNA) where: Base-Base interactions energy: -254.685 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.148 local terms energy: -95.665366 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -355.867293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.867293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.867293 (E_RNA) where: Base-Base interactions energy: -248.231 where: short stacking energy: -91.310 Base-Backbone interact. energy: -0.198 local terms energy: -107.438372 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -322.012498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.012498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.012498 (E_RNA) where: Base-Base interactions energy: -218.863 where: short stacking energy: -88.755 Base-Backbone interact. energy: 0.675 local terms energy: -103.824379 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -327.113127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.113127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.113127 (E_RNA) where: Base-Base interactions energy: -236.738 where: short stacking energy: -84.340 Base-Backbone interact. energy: -0.416 local terms energy: -89.958697 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -22.313 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -295.560316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.560316 (E_RNA) where: Base-Base interactions energy: -205.868 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.782 local terms energy: -88.909627 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -229.361318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.361318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.361318 (E_RNA) where: Base-Base interactions energy: -149.445 where: short stacking energy: -75.145 Base-Backbone interact. energy: -0.139 local terms energy: -79.776638 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -136.464884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.464884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.464884 (E_RNA) where: Base-Base interactions energy: -53.549 where: short stacking energy: -53.118 Base-Backbone interact. energy: -0.114 local terms energy: -82.801762 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -370.793995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.793995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.793995 (E_RNA) where: Base-Base interactions energy: -259.263 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.339 local terms energy: -111.192622 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -28.518 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -373.537696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.537696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.537696 (E_RNA) where: Base-Base interactions energy: -265.706 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.298 local terms energy: -107.533237 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -29.163 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -360.477412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.477412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.477412 (E_RNA) where: Base-Base interactions energy: -254.129 where: short stacking energy: -94.425 Base-Backbone interact. energy: -0.444 local terms energy: -105.904513 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -17.907 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -371.075253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.075253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.075253 (E_RNA) where: Base-Base interactions energy: -263.335 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.763 local terms energy: -106.977269 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -23.151 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -341.464339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.464339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.464339 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -86.762 Base-Backbone interact. energy: -0.791 local terms energy: -97.179962 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -331.732036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.732036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.732036 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -86.096 Base-Backbone interact. energy: 0.214 local terms energy: -96.705991 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -312.128717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.128717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.128717 (E_RNA) where: Base-Base interactions energy: -230.887 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.090 local terms energy: -81.151920 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -20.437 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -311.643882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.643882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643882 (E_RNA) where: Base-Base interactions energy: -218.120 where: short stacking energy: -83.301 Base-Backbone interact. energy: -0.293 local terms energy: -93.231271 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -237.542966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.542966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.542966 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -67.918 Base-Backbone interact. energy: 0.205 local terms energy: -82.572425 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -17.933 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -111.287590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.287590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.287590 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -29.771 Base-Backbone interact. energy: 2.582 local terms energy: -71.819311 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -374.869994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.869994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.869994 (E_RNA) where: Base-Base interactions energy: -260.603 where: short stacking energy: -100.016 Base-Backbone interact. energy: -1.386 local terms energy: -112.880963 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -27.374 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -374.723244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.723244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.723244 (E_RNA) where: Base-Base interactions energy: -266.867 where: short stacking energy: -103.815 Base-Backbone interact. energy: -0.207 local terms energy: -107.648719 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -358.833227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.833227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.833227 (E_RNA) where: Base-Base interactions energy: -248.190 where: short stacking energy: -99.381 Base-Backbone interact. energy: -0.826 local terms energy: -109.817372 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -363.399363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.399363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.399363 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.533 local terms energy: -108.426522 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -339.894111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.894111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.894111 (E_RNA) where: Base-Base interactions energy: -239.487 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.316 local terms energy: -100.091094 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -339.913262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.913262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.913262 (E_RNA) where: Base-Base interactions energy: -242.875 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.224 local terms energy: -96.813769 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -312.329175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.329175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.329175 (E_RNA) where: Base-Base interactions energy: -223.179 where: short stacking energy: -86.948 Base-Backbone interact. energy: -0.196 local terms energy: -88.954673 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -319.980844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.980844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.980844 (E_RNA) where: Base-Base interactions energy: -226.592 where: short stacking energy: -81.162 Base-Backbone interact. energy: -0.232 local terms energy: -93.156964 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -218.797170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.797170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.797170 (E_RNA) where: Base-Base interactions energy: -147.381 where: short stacking energy: -74.964 Base-Backbone interact. energy: -0.107 local terms energy: -71.308495 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -118.376379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.376379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.376379 (E_RNA) where: Base-Base interactions energy: -63.316 where: short stacking energy: -24.021 Base-Backbone interact. energy: 1.482 local terms energy: -56.542814 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -369.295007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.295007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.295007 (E_RNA) where: Base-Base interactions energy: -262.746 where: short stacking energy: -92.096 Base-Backbone interact. energy: -0.343 local terms energy: -106.206477 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -26.808 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: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -366.671434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.671434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.671434 (E_RNA) where: Base-Base interactions energy: -257.877 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.187 local terms energy: -108.607833 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -372.774273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.774273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.774273 (E_RNA) where: Base-Base interactions energy: -265.208 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.496 local terms energy: -107.070771 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -15.294 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -351.435376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.435376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.435376 (E_RNA) where: Base-Base interactions energy: -258.734 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.329 local terms energy: -92.372295 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -338.167163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.167163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.167163 (E_RNA) where: Base-Base interactions energy: -245.965 where: short stacking energy: -101.310 Base-Backbone interact. energy: 1.090 local terms energy: -93.291365 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -321.028137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.028137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.028137 (E_RNA) where: Base-Base interactions energy: -224.388 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.693 local terms energy: -95.947184 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -334.874788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.874788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.874788 (E_RNA) where: Base-Base interactions energy: -232.331 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.463 local terms energy: -102.080619 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -28.130 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -331.658838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.658838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.658838 (E_RNA) where: Base-Base interactions energy: -239.838 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.878 local terms energy: -90.943049 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -25.253 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -237.993061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.993061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.993061 (E_RNA) where: Base-Base interactions energy: -146.087 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.202 local terms energy: -91.703825 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -117.239229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.239229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.239229 (E_RNA) where: Base-Base interactions energy: -57.037 where: short stacking energy: -47.548 Base-Backbone interact. energy: -0.079 local terms energy: -60.122753 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -375.331429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.331429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.331429 (E_RNA) where: Base-Base interactions energy: -268.650 where: short stacking energy: -101.015 Base-Backbone interact. energy: -1.153 local terms energy: -105.528753 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -359.579867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.579867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.579867 (E_RNA) where: Base-Base interactions energy: -250.961 where: short stacking energy: -93.021 Base-Backbone interact. energy: -0.297 local terms energy: -108.321784 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -361.660073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.660073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.660073 (E_RNA) where: Base-Base interactions energy: -246.201 where: short stacking energy: -96.451 Base-Backbone interact. energy: -0.282 local terms energy: -115.177265 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -27.706 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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -361.997325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.997325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.997325 (E_RNA) where: Base-Base interactions energy: -254.942 where: short stacking energy: -102.130 Base-Backbone interact. energy: -1.229 local terms energy: -105.826736 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -316.212230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.212230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.212230 (E_RNA) where: Base-Base interactions energy: -215.535 where: short stacking energy: -92.196 Base-Backbone interact. energy: 0.199 local terms energy: -100.876517 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.190 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -326.398418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.398418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.398418 (E_RNA) where: Base-Base interactions energy: -233.853 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.553 local terms energy: -91.993211 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -317.732229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.732229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.732229 (E_RNA) where: Base-Base interactions energy: -219.968 where: short stacking energy: -85.057 Base-Backbone interact. energy: -0.229 local terms energy: -97.534939 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -319.058550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.058550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.058550 (E_RNA) where: Base-Base interactions energy: -220.418 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.108 local terms energy: -98.532261 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -12.200 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: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -231.699875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.699875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.699875 (E_RNA) where: Base-Base interactions energy: -140.334 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.047 local terms energy: -91.319031 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -22.512 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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -122.016851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.016851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.016851 (E_RNA) where: Base-Base interactions energy: -66.238 where: short stacking energy: -51.904 Base-Backbone interact. energy: -0.242 local terms energy: -55.536827 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -368.791644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.791644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791644 (E_RNA) where: Base-Base interactions energy: -263.281 where: short stacking energy: -104.661 Base-Backbone interact. energy: -0.930 local terms energy: -104.580648 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -26.915 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -365.502604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.502604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.502604 (E_RNA) where: Base-Base interactions energy: -255.850 where: short stacking energy: -101.200 Base-Backbone interact. energy: -0.573 local terms energy: -109.079701 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -30.073 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -359.504388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.504388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.504388 (E_RNA) where: Base-Base interactions energy: -257.604 where: short stacking energy: -104.988 Base-Backbone interact. energy: -0.214 local terms energy: -101.685983 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -357.074155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.074155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.074155 (E_RNA) where: Base-Base interactions energy: -252.331 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.974 local terms energy: -103.768386 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -323.652207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.652207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.652207 (E_RNA) where: Base-Base interactions energy: -236.155 where: short stacking energy: -101.894 Base-Backbone interact. energy: -0.113 local terms energy: -87.384297 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -23.274 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -320.607822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.607822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.607822 (E_RNA) where: Base-Base interactions energy: -233.639 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.190 local terms energy: -86.778719 where: bonds (distance) C4'-P energy: -8.222 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -328.629411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.629411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.629411 (E_RNA) where: Base-Base interactions energy: -226.388 where: short stacking energy: -93.439 Base-Backbone interact. energy: 1.010 local terms energy: -103.251624 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -320.926728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.926728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.926728 (E_RNA) where: Base-Base interactions energy: -226.355 where: short stacking energy: -79.992 Base-Backbone interact. energy: -0.302 local terms energy: -94.269247 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -225.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.016834 (E_RNA) where: Base-Base interactions energy: -145.523 where: short stacking energy: -69.626 Base-Backbone interact. energy: -0.056 local terms energy: -79.437792 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -108.177918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.177918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.177918 (E_RNA) where: Base-Base interactions energy: -36.983 where: short stacking energy: -36.983 Base-Backbone interact. energy: -1.096 local terms energy: -70.098695 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -14.338 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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -377.987980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.987980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.987980 (E_RNA) where: Base-Base interactions energy: -260.113 where: short stacking energy: -100.136 Base-Backbone interact. energy: 0.551 local terms energy: -118.426333 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -372.900261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.900261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.900261 (E_RNA) where: Base-Base interactions energy: -266.584 where: short stacking energy: -102.313 Base-Backbone interact. energy: 0.147 local terms energy: -106.463103 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -357.519018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.519018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.519018 (E_RNA) where: Base-Base interactions energy: -259.732 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.427 local terms energy: -97.360104 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -22.524 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: 474 Temperature: 1.050000 Total energy: -345.189033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.189033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.189033 (E_RNA) where: Base-Base interactions energy: -246.066 where: short stacking energy: -94.672 Base-Backbone interact. energy: 2.484 local terms energy: -101.606379 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -326.375812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.375812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.375812 (E_RNA) where: Base-Base interactions energy: -219.356 where: short stacking energy: -82.782 Base-Backbone interact. energy: 0.216 local terms energy: -107.236000 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -22.245 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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -331.845315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.845315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.845315 (E_RNA) where: Base-Base interactions energy: -227.709 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.102 local terms energy: -104.034177 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -26.284 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -328.092343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.092343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.092343 (E_RNA) where: Base-Base interactions energy: -235.612 where: short stacking energy: -88.013 Base-Backbone interact. energy: -0.641 local terms energy: -91.839352 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -318.875837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.875837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.875837 (E_RNA) where: Base-Base interactions energy: -228.301 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.199 local terms energy: -90.375383 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -23.881 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: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -184.074777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.074777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.074777 (E_RNA) where: Base-Base interactions energy: -104.622 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.629 local terms energy: -78.823391 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -9.983 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -102.187915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.187915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187915 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -40.730 Base-Backbone interact. energy: -1.298 local terms energy: -60.159688 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -1.468 tors. eta vs tors. theta energy: -4.616 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -365.549733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.549733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.549733 (E_RNA) where: Base-Base interactions energy: -257.339 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.343 local terms energy: -107.867225 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -368.471102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.471102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.471102 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -100.763 Base-Backbone interact. energy: -0.940 local terms energy: -112.653241 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -363.158421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.158421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158421 (E_RNA) where: Base-Base interactions energy: -259.364 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.158 local terms energy: -103.636948 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -18.358 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -360.605544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.605544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.605544 (E_RNA) where: Base-Base interactions energy: -253.157 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.040 local terms energy: -107.408060 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -21.816 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -330.212604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.212604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.212604 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.148 local terms energy: -98.720973 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -344.917748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.917748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.917748 (E_RNA) where: Base-Base interactions energy: -243.915 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.215 local terms energy: -100.787676 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -316.428437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.428437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.428437 (E_RNA) where: Base-Base interactions energy: -235.401 where: short stacking energy: -86.466 Base-Backbone interact. energy: -0.329 local terms energy: -80.698147 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -22.186 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -322.789945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.789945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.789945 (E_RNA) where: Base-Base interactions energy: -226.666 where: short stacking energy: -91.852 Base-Backbone interact. energy: -0.543 local terms energy: -95.580685 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -208.138497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.138497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.138497 (E_RNA) where: Base-Base interactions energy: -117.924 where: short stacking energy: -57.013 Base-Backbone interact. energy: -0.695 local terms energy: -89.520012 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -112.839690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.839690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.839690 (E_RNA) where: Base-Base interactions energy: -39.714 where: short stacking energy: -39.623 Base-Backbone interact. energy: -0.108 local terms energy: -73.017111 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -376.867756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.867756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.867756 (E_RNA) where: Base-Base interactions energy: -265.790 where: short stacking energy: -96.745 Base-Backbone interact. energy: -2.786 local terms energy: -108.291324 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -24.062 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: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -371.405743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.405743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.405743 (E_RNA) where: Base-Base interactions energy: -257.774 where: short stacking energy: -94.672 Base-Backbone interact. energy: -0.890 local terms energy: -112.741935 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -357.738687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.738687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.738687 (E_RNA) where: Base-Base interactions energy: -254.809 where: short stacking energy: -91.051 Base-Backbone interact. energy: -0.445 local terms energy: -102.485418 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -22.822 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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -357.200415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.200415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.200415 (E_RNA) where: Base-Base interactions energy: -260.530 where: short stacking energy: -94.805 Base-Backbone interact. energy: 0.628 local terms energy: -97.298609 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -353.805690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.805690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.805690 (E_RNA) where: Base-Base interactions energy: -256.010 where: short stacking energy: -98.132 Base-Backbone interact. energy: 0.105 local terms energy: -97.900875 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -336.538472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.538472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538472 (E_RNA) where: Base-Base interactions energy: -234.816 where: short stacking energy: -81.527 Base-Backbone interact. energy: -0.299 local terms energy: -101.423597 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -21.451 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: 476 Temperature: 1.200000 Total energy: -320.214648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.214648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.214648 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -85.888 Base-Backbone interact. energy: -0.108 local terms energy: -98.990632 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -24.785 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: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -294.244670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.244670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.244670 (E_RNA) where: Base-Base interactions energy: -213.028 where: short stacking energy: -79.198 Base-Backbone interact. energy: -0.279 local terms energy: -80.936798 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -243.342618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.342618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.342618 (E_RNA) where: Base-Base interactions energy: -159.696 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.429 local terms energy: -83.217476 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -128.724359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.724359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.724359 (E_RNA) where: Base-Base interactions energy: -50.966 where: short stacking energy: -50.966 Base-Backbone interact. energy: -0.277 local terms energy: -77.481479 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -11.199 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -365.403585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.403585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.403585 (E_RNA) where: Base-Base interactions energy: -253.953 where: short stacking energy: -93.166 Base-Backbone interact. energy: -0.243 local terms energy: -111.207254 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -25.218 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: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -369.183723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.183723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.183723 (E_RNA) where: Base-Base interactions energy: -251.450 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.416 local terms energy: -117.317468 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -363.643834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.643834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.643834 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.997 local terms energy: -97.753049 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -359.662707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.662707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.662707 (E_RNA) where: Base-Base interactions energy: -258.762 where: short stacking energy: -94.678 Base-Backbone interact. energy: -0.219 local terms energy: -100.681382 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -348.082450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.082450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.082450 (E_RNA) where: Base-Base interactions energy: -246.952 where: short stacking energy: -94.120 Base-Backbone interact. energy: 1.093 local terms energy: -102.223716 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -26.065 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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -330.994360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.994360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994360 (E_RNA) where: Base-Base interactions energy: -223.243 where: short stacking energy: -86.960 Base-Backbone interact. energy: -0.972 local terms energy: -106.778584 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -330.410891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.410891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.410891 (E_RNA) where: Base-Base interactions energy: -233.068 where: short stacking energy: -87.175 Base-Backbone interact. energy: -0.221 local terms energy: -97.121573 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -292.975176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.975176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.975176 (E_RNA) where: Base-Base interactions energy: -202.442 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.938 local terms energy: -89.595598 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -16.581 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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -239.222155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.222155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.222155 (E_RNA) where: Base-Base interactions energy: -152.269 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.593 local terms energy: -86.359631 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -98.632574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.632574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.632574 (E_RNA) where: Base-Base interactions energy: -31.818 where: short stacking energy: -30.848 Base-Backbone interact. energy: -0.026 local terms energy: -66.788610 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -374.357344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.357344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.357344 (E_RNA) where: Base-Base interactions energy: -260.371 where: short stacking energy: -101.706 Base-Backbone interact. energy: -0.382 local terms energy: -113.604040 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -372.515230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.515230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.515230 (E_RNA) where: Base-Base interactions energy: -260.344 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.476 local terms energy: -111.696223 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -363.705044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.705044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.705044 (E_RNA) where: Base-Base interactions energy: -266.849 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.348 local terms energy: -96.507700 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -16.734 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -355.973437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.973437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.973437 (E_RNA) where: Base-Base interactions energy: -260.198 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.197 local terms energy: -95.578470 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -342.516681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.516681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.516681 (E_RNA) where: Base-Base interactions energy: -248.276 where: short stacking energy: -92.352 Base-Backbone interact. energy: -1.096 local terms energy: -93.145090 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -22.401 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: 478 Temperature: 1.150000 Total energy: -336.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.522138 (E_RNA) where: Base-Base interactions energy: -234.079 where: short stacking energy: -86.289 Base-Backbone interact. energy: -0.567 local terms energy: -101.876421 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -12.680 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -306.959853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.959853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.959853 (E_RNA) where: Base-Base interactions energy: -204.667 where: short stacking energy: -82.948 Base-Backbone interact. energy: -0.864 local terms energy: -101.428800 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -19.153 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -336.005304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.005304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.005304 (E_RNA) where: Base-Base interactions energy: -237.978 where: short stacking energy: -83.451 Base-Backbone interact. energy: 2.824 local terms energy: -100.851992 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -24.585 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -210.512658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.512658 (E_RNA) where: Base-Base interactions energy: -131.293 where: short stacking energy: -52.309 Base-Backbone interact. energy: -0.362 local terms energy: -78.857939 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -11.090 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: 478 Temperature: 1.350000 Total energy: -103.729994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.729994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.729994 (E_RNA) where: Base-Base interactions energy: -42.287 where: short stacking energy: -39.580 Base-Backbone interact. energy: 1.842 local terms energy: -63.285054 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -374.795062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.795062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.795062 (E_RNA) where: Base-Base interactions energy: -267.202 where: short stacking energy: -101.937 Base-Backbone interact. energy: -0.995 local terms energy: -106.597630 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -366.616632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.616632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.616632 (E_RNA) where: Base-Base interactions energy: -255.583 where: short stacking energy: -102.345 Base-Backbone interact. energy: -0.130 local terms energy: -110.904059 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -29.074 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -366.756110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.756110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.756110 (E_RNA) where: Base-Base interactions energy: -257.726 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.186 local terms energy: -108.843365 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -355.168056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.168056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.168056 (E_RNA) where: Base-Base interactions energy: -253.125 where: short stacking energy: -96.761 Base-Backbone interact. energy: -1.001 local terms energy: -101.042158 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -337.899012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.899012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.899012 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -95.061 Base-Backbone interact. energy: 0.384 local terms energy: -101.214476 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -301.273222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.273222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.273222 (E_RNA) where: Base-Base interactions energy: -209.476 where: short stacking energy: -84.018 Base-Backbone interact. energy: -0.184 local terms energy: -91.613536 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -15.048 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: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -335.347084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.347084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.347084 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.278 local terms energy: -91.982859 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -348.707309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.707309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.707309 (E_RNA) where: Base-Base interactions energy: -248.859 where: short stacking energy: -96.829 Base-Backbone interact. energy: 0.365 local terms energy: -100.213093 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -183.272603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.272603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.272603 (E_RNA) where: Base-Base interactions energy: -109.675 where: short stacking energy: -58.136 Base-Backbone interact. energy: -0.097 local terms energy: -73.500585 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -114.843455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.843455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.843455 (E_RNA) where: Base-Base interactions energy: -56.239 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.249 local terms energy: -58.355392 where: bonds (distance) C4'-P energy: -9.001 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -4.710 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -370.781412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.781412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.781412 (E_RNA) where: Base-Base interactions energy: -261.068 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.422 local terms energy: -109.292140 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -373.611431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.611431 (E_RNA) where: Base-Base interactions energy: -265.609 where: short stacking energy: -95.330 Base-Backbone interact. energy: -0.470 local terms energy: -107.532945 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -358.492102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.492102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.492102 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.400 local terms energy: -97.384337 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -24.545 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: 480 Temperature: 1.050000 Total energy: -361.675652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.675652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.675652 (E_RNA) where: Base-Base interactions energy: -257.423 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.139 local terms energy: -104.114000 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -329.357830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.357830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.357830 (E_RNA) where: Base-Base interactions energy: -221.503 where: short stacking energy: -97.885 Base-Backbone interact. energy: -0.670 local terms energy: -107.185571 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -326.565486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.565486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.565486 (E_RNA) where: Base-Base interactions energy: -227.813 where: short stacking energy: -88.710 Base-Backbone interact. energy: -1.028 local terms energy: -97.724483 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -16.072 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: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -317.549434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.549434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.549434 (E_RNA) where: Base-Base interactions energy: -236.253 where: short stacking energy: -84.486 Base-Backbone interact. energy: -0.453 local terms energy: -80.843825 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -326.193392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.193392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.193392 (E_RNA) where: Base-Base interactions energy: -231.070 where: short stacking energy: -80.673 Base-Backbone interact. energy: 0.491 local terms energy: -95.615112 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -21.331 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -231.270438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.270438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.270438 (E_RNA) where: Base-Base interactions energy: -153.445 where: short stacking energy: -72.496 Base-Backbone interact. energy: -0.164 local terms energy: -77.661077 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -120.851970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.851970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.851970 (E_RNA) where: Base-Base interactions energy: -51.050 where: short stacking energy: -51.050 Base-Backbone interact. energy: -0.113 local terms energy: -69.689752 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -9.210 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -367.178488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.178488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.178488 (E_RNA) where: Base-Base interactions energy: -264.792 where: short stacking energy: -98.382 Base-Backbone interact. energy: -0.047 local terms energy: -102.339470 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -22.879 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -370.930113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.930113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.930113 (E_RNA) where: Base-Base interactions energy: -267.543 where: short stacking energy: -102.380 Base-Backbone interact. energy: -0.347 local terms energy: -103.040807 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -363.209857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.209857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.209857 (E_RNA) where: Base-Base interactions energy: -261.520 where: short stacking energy: -100.077 Base-Backbone interact. energy: -0.604 local terms energy: -101.086424 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -27.538 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: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -355.513155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.513155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.513155 (E_RNA) where: Base-Base interactions energy: -250.097 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.253 local terms energy: -105.162915 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -324.749661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.749661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.749661 (E_RNA) where: Base-Base interactions energy: -228.211 where: short stacking energy: -88.106 Base-Backbone interact. energy: -0.186 local terms energy: -96.352530 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -327.940624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.940624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.940624 (E_RNA) where: Base-Base interactions energy: -233.537 where: short stacking energy: -80.905 Base-Backbone interact. energy: -0.444 local terms energy: -93.959915 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -323.229471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.229471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.229471 (E_RNA) where: Base-Base interactions energy: -229.200 where: short stacking energy: -79.710 Base-Backbone interact. energy: -0.250 local terms energy: -93.780005 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.721 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -307.508448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.508448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.508448 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -90.265 Base-Backbone interact. energy: -0.195 local terms energy: -85.271630 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -204.432670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.432670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.432670 (E_RNA) where: Base-Base interactions energy: -122.704 where: short stacking energy: -58.010 Base-Backbone interact. energy: -1.401 local terms energy: -80.328033 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -112.631859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.631859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.631859 (E_RNA) where: Base-Base interactions energy: -37.684 where: short stacking energy: -29.005 Base-Backbone interact. energy: 0.194 local terms energy: -75.142252 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -371.255777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.255777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.255777 (E_RNA) where: Base-Base interactions energy: -270.590 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.194 local terms energy: -100.472258 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -22.223 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: 482 Temperature: 0.950000 Total energy: -365.215601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.215601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.215601 (E_RNA) where: Base-Base interactions energy: -254.785 where: short stacking energy: -96.982 Base-Backbone interact. energy: -0.457 local terms energy: -109.973603 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -361.037278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.037278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.037278 (E_RNA) where: Base-Base interactions energy: -259.350 where: short stacking energy: -97.391 Base-Backbone interact. energy: -0.988 local terms energy: -100.699298 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -27.604 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: 482 Temperature: 1.050000 Total energy: -347.977141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.977141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.977141 (E_RNA) where: Base-Base interactions energy: -245.835 where: short stacking energy: -95.423 Base-Backbone interact. energy: -0.550 local terms energy: -101.593010 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -345.922711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.922711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.922711 (E_RNA) where: Base-Base interactions energy: -233.788 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.239 local terms energy: -111.894920 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -23.709 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: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -326.124860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.124860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.124860 (E_RNA) where: Base-Base interactions energy: -229.597 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.818 local terms energy: -95.710574 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -339.118236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.118236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.118236 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -90.282 Base-Backbone interact. energy: -0.223 local terms energy: -100.795606 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -319.126545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.126545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.126545 (E_RNA) where: Base-Base interactions energy: -224.453 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.171 local terms energy: -94.502724 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -183.914071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.914071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.914071 (E_RNA) where: Base-Base interactions energy: -99.223 where: short stacking energy: -49.035 Base-Backbone interact. energy: -0.124 local terms energy: -84.567337 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -108.843474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843474 (E_RNA) where: Base-Base interactions energy: -50.789 where: short stacking energy: -36.650 Base-Backbone interact. energy: -0.338 local terms energy: -57.716745 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: 0.579 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -381.793272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.793272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.793272 (E_RNA) where: Base-Base interactions energy: -273.280 where: short stacking energy: -105.822 Base-Backbone interact. energy: -0.823 local terms energy: -107.690678 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -368.065953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.065953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.065953 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -98.938 Base-Backbone interact. energy: 1.070 local terms energy: -115.802553 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -354.841056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.841056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.841056 (E_RNA) where: Base-Base interactions energy: -254.032 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.172 local terms energy: -100.637524 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -22.901 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -357.655051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.655051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.655051 (E_RNA) where: Base-Base interactions energy: -254.722 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.236 local terms energy: -102.697210 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -353.558622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.558622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.558622 (E_RNA) where: Base-Base interactions energy: -244.210 where: short stacking energy: -91.223 Base-Backbone interact. energy: -0.103 local terms energy: -109.246193 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -26.595 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -322.378266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.378266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.378266 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.313 local terms energy: -101.153654 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -19.558 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -334.371481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.371481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.371481 (E_RNA) where: Base-Base interactions energy: -228.086 where: short stacking energy: -82.781 Base-Backbone interact. energy: -0.906 local terms energy: -105.379564 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -310.205748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.205748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.205748 (E_RNA) where: Base-Base interactions energy: -219.071 where: short stacking energy: -82.552 Base-Backbone interact. energy: 0.366 local terms energy: -91.501174 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -17.076 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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -202.631394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.631394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.631394 (E_RNA) where: Base-Base interactions energy: -112.775 where: short stacking energy: -61.333 Base-Backbone interact. energy: -0.257 local terms energy: -89.598817 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -121.568119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.568119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.568119 (E_RNA) where: Base-Base interactions energy: -54.914 where: short stacking energy: -49.779 Base-Backbone interact. energy: -1.024 local terms energy: -65.630921 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -373.291694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.291694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.291694 (E_RNA) where: Base-Base interactions energy: -263.105 where: short stacking energy: -100.513 Base-Backbone interact. energy: -0.941 local terms energy: -109.246458 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -28.337 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -374.545613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.545613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.545613 (E_RNA) where: Base-Base interactions energy: -267.189 where: short stacking energy: -97.002 Base-Backbone interact. energy: 2.131 local terms energy: -109.487185 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -24.736 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -360.033586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.033586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.033586 (E_RNA) where: Base-Base interactions energy: -250.156 where: short stacking energy: -91.880 Base-Backbone interact. energy: -1.632 local terms energy: -108.245028 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -331.197665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.197665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.197665 (E_RNA) where: Base-Base interactions energy: -228.043 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.373 local terms energy: -102.782050 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -23.840 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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -337.099286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.099286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.099286 (E_RNA) where: Base-Base interactions energy: -229.143 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.190 local terms energy: -107.766101 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -25.434 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: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -335.193570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.193570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.193570 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -101.262 Base-Backbone interact. energy: 0.134 local terms energy: -94.871026 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -331.411138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.411138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.411138 (E_RNA) where: Base-Base interactions energy: -230.830 where: short stacking energy: -90.163 Base-Backbone interact. energy: 1.100 local terms energy: -101.680537 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -318.441269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.441269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.441269 (E_RNA) where: Base-Base interactions energy: -231.382 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.657 local terms energy: -86.402307 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -18.123 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -176.201016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.201016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.201016 (E_RNA) where: Base-Base interactions energy: -100.652 where: short stacking energy: -48.913 Base-Backbone interact. energy: 1.064 local terms energy: -76.613040 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -10.785 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: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -117.898856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.898856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.898856 (E_RNA) where: Base-Base interactions energy: -54.788 where: short stacking energy: -46.341 Base-Backbone interact. energy: 1.243 local terms energy: -64.353936 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -1.103 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: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -372.476096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.476096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.476096 (E_RNA) where: Base-Base interactions energy: -264.343 where: short stacking energy: -104.749 Base-Backbone interact. energy: 1.575 local terms energy: -109.708609 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -365.600915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.600915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.600915 (E_RNA) where: Base-Base interactions energy: -258.159 where: short stacking energy: -95.149 Base-Backbone interact. energy: -1.001 local terms energy: -106.441032 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -25.889 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: 485 Temperature: 1.000000 Total energy: -357.853947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.853947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.853947 (E_RNA) where: Base-Base interactions energy: -259.477 where: short stacking energy: -100.918 Base-Backbone interact. energy: 2.159 local terms energy: -100.536055 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -25.528 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: 485 Temperature: 1.050000 Total energy: -327.066570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.066570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.066570 (E_RNA) where: Base-Base interactions energy: -224.707 where: short stacking energy: -95.992 Base-Backbone interact. energy: -1.079 local terms energy: -101.280444 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -21.848 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: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -321.236152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.236152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.236152 (E_RNA) where: Base-Base interactions energy: -219.463 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.210 local terms energy: -101.563348 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -323.250221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.250221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.250221 (E_RNA) where: Base-Base interactions energy: -227.798 where: short stacking energy: -92.800 Base-Backbone interact. energy: 2.150 local terms energy: -97.602020 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -341.142670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.142670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.142670 (E_RNA) where: Base-Base interactions energy: -237.139 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.660 local terms energy: -103.343560 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -327.485137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.485137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.485137 (E_RNA) where: Base-Base interactions energy: -241.351 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.301 local terms energy: -85.833096 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -214.280386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.280386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.280386 (E_RNA) where: Base-Base interactions energy: -136.677 where: short stacking energy: -65.124 Base-Backbone interact. energy: -0.214 local terms energy: -77.389615 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -109.439175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.439175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.439175 (E_RNA) where: Base-Base interactions energy: -41.712 where: short stacking energy: -40.300 Base-Backbone interact. energy: -0.348 local terms energy: -67.379357 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -381.008422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.008422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.008422 (E_RNA) where: Base-Base interactions energy: -264.210 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.577 local terms energy: -116.221226 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -368.495587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.495587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.495587 (E_RNA) where: Base-Base interactions energy: -262.878 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.482 local terms energy: -105.135568 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -353.656430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.656430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.656430 (E_RNA) where: Base-Base interactions energy: -247.463 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.408 local terms energy: -105.786099 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -24.033 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -351.254470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.254470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.254470 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -105.619 Base-Backbone interact. energy: 0.216 local terms energy: -93.755210 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -321.281505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.281505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.281505 (E_RNA) where: Base-Base interactions energy: -221.190 where: short stacking energy: -80.678 Base-Backbone interact. energy: -1.195 local terms energy: -98.897390 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -335.414070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.414070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.414070 (E_RNA) where: Base-Base interactions energy: -240.914 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.177 local terms energy: -94.323812 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -326.369297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.369297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.369297 (E_RNA) where: Base-Base interactions energy: -243.129 where: short stacking energy: -82.242 Base-Backbone interact. energy: 0.092 local terms energy: -83.332049 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -332.568640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.568640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.568640 (E_RNA) where: Base-Base interactions energy: -233.543 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.278 local terms energy: -98.748368 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -131.864526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.864526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.864526 (E_RNA) where: Base-Base interactions energy: -74.185 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.354 local terms energy: -57.325613 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -189.444715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.444715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.444715 (E_RNA) where: Base-Base interactions energy: -114.546 where: short stacking energy: -52.340 Base-Backbone interact. energy: -0.211 local terms energy: -74.687154 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -374.647888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.647888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.647888 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -97.242 Base-Backbone interact. energy: -0.231 local terms energy: -109.976259 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -361.222701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.222701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.222701 (E_RNA) where: Base-Base interactions energy: -256.294 where: short stacking energy: -99.254 Base-Backbone interact. energy: -0.241 local terms energy: -104.687808 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -366.242745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.242745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.242745 (E_RNA) where: Base-Base interactions energy: -255.817 where: short stacking energy: -96.177 Base-Backbone interact. energy: -1.214 local terms energy: -109.211464 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -359.041606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.041606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.041606 (E_RNA) where: Base-Base interactions energy: -247.918 where: short stacking energy: -89.192 Base-Backbone interact. energy: -1.024 local terms energy: -110.100022 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -324.153515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.153515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.153515 (E_RNA) where: Base-Base interactions energy: -230.017 where: short stacking energy: -86.804 Base-Backbone interact. energy: 0.191 local terms energy: -94.327494 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.283 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: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -340.115197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.115197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.115197 (E_RNA) where: Base-Base interactions energy: -237.012 where: short stacking energy: -82.227 Base-Backbone interact. energy: -1.336 local terms energy: -101.766860 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -305.405279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.405279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.405279 (E_RNA) where: Base-Base interactions energy: -214.527 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.319 local terms energy: -90.559233 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -17.877 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: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -319.185803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.185803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.185803 (E_RNA) where: Base-Base interactions energy: -230.355 where: short stacking energy: -82.180 Base-Backbone interact. energy: 0.314 local terms energy: -89.145278 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -127.529013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.529013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.529013 (E_RNA) where: Base-Base interactions energy: -55.650 where: short stacking energy: -36.063 Base-Backbone interact. energy: 0.852 local terms energy: -72.731817 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -13.537 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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -186.539589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.539589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.539589 (E_RNA) where: Base-Base interactions energy: -111.480 where: short stacking energy: -50.706 Base-Backbone interact. energy: -0.056 local terms energy: -75.004123 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -13.171 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -376.144796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.144796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.144796 (E_RNA) where: Base-Base interactions energy: -262.248 where: short stacking energy: -97.574 Base-Backbone interact. energy: -1.122 local terms energy: -112.774636 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -23.995 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -374.799677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.799677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.799677 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -96.549 Base-Backbone interact. energy: 0.700 local terms energy: -113.008441 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -26.859 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: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -365.653947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.653947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.653947 (E_RNA) where: Base-Base interactions energy: -256.441 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.418 local terms energy: -108.794197 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -26.954 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: 488 Temperature: 1.050000 Total energy: -350.225995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.225995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.225995 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -98.341 Base-Backbone interact. energy: -0.309 local terms energy: -97.391124 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -25.792 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -343.807462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.807462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.807462 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.348 local terms energy: -97.750672 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -333.178499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.178499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.178499 (E_RNA) where: Base-Base interactions energy: -237.203 where: short stacking energy: -93.131 Base-Backbone interact. energy: -0.826 local terms energy: -95.149590 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -26.986 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: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -327.900541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.900541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.900541 (E_RNA) where: Base-Base interactions energy: -230.677 where: short stacking energy: -82.497 Base-Backbone interact. energy: 0.115 local terms energy: -97.338818 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -311.050330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.050330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.050330 (E_RNA) where: Base-Base interactions energy: -215.683 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.463 local terms energy: -94.904047 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -25.703 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -196.805544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.805544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.805544 (E_RNA) where: Base-Base interactions energy: -119.913 where: short stacking energy: -57.361 Base-Backbone interact. energy: -0.192 local terms energy: -76.700222 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -99.012802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.012802 (E_RNA) where: Base-Base interactions energy: -30.632 where: short stacking energy: -30.632 Base-Backbone interact. energy: -0.132 local terms energy: -68.248220 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -370.340035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.340035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.340035 (E_RNA) where: Base-Base interactions energy: -258.894 where: short stacking energy: -100.488 Base-Backbone interact. energy: -0.209 local terms energy: -111.237662 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -371.544820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.544820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544820 (E_RNA) where: Base-Base interactions energy: -251.345 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.515 local terms energy: -119.684389 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -28.099 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -366.785297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.785297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.785297 (E_RNA) where: Base-Base interactions energy: -260.672 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.434 local terms energy: -105.679874 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -349.344340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.344340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.344340 (E_RNA) where: Base-Base interactions energy: -246.044 where: short stacking energy: -88.203 Base-Backbone interact. energy: 1.123 local terms energy: -104.423730 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -334.503101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.503101 (E_RNA) where: Base-Base interactions energy: -238.622 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.375 local terms energy: -95.505519 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -23.801 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: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -344.703802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703802 (E_RNA) where: Base-Base interactions energy: -249.207 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.364 local terms energy: -95.132890 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -22.883 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: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -330.151198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.151198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.151198 (E_RNA) where: Base-Base interactions energy: -226.125 where: short stacking energy: -79.171 Base-Backbone interact. energy: -0.596 local terms energy: -103.430054 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -305.286767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.286767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.286767 (E_RNA) where: Base-Base interactions energy: -214.403 where: short stacking energy: -89.229 Base-Backbone interact. energy: 0.282 local terms energy: -91.166020 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -26.454 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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -231.917324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.917324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.917324 (E_RNA) where: Base-Base interactions energy: -146.716 where: short stacking energy: -59.576 Base-Backbone interact. energy: -0.167 local terms energy: -85.034338 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -17.443 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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -117.986156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.986156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.986156 (E_RNA) where: Base-Base interactions energy: -49.858 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.270 local terms energy: -67.857832 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -4.364 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -367.807868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.807868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.807868 (E_RNA) where: Base-Base interactions energy: -262.046 where: short stacking energy: -101.616 Base-Backbone interact. energy: -2.067 local terms energy: -103.694157 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -23.888 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: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -363.967662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.967662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.967662 (E_RNA) where: Base-Base interactions energy: -258.906 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.290 local terms energy: -104.772411 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -358.800959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.800959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.800959 (E_RNA) where: Base-Base interactions energy: -258.635 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.061 local terms energy: -100.104793 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -361.968097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.968097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.968097 (E_RNA) where: Base-Base interactions energy: -264.703 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.220 local terms energy: -97.044962 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -355.044423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.044423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.044423 (E_RNA) where: Base-Base interactions energy: -256.024 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.269 local terms energy: -98.751567 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -342.482634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.482634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.482634 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.259 local terms energy: -97.371990 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -329.880952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.880952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.880952 (E_RNA) where: Base-Base interactions energy: -227.886 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.285 local terms energy: -101.709846 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -20.041 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: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -308.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.184099 (E_RNA) where: Base-Base interactions energy: -212.425 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.294 local terms energy: -95.466000 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -235.151042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.151042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.151042 (E_RNA) where: Base-Base interactions energy: -153.840 where: short stacking energy: -67.073 Base-Backbone interact. energy: -0.672 local terms energy: -80.638487 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -121.463091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.463091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.463091 (E_RNA) where: Base-Base interactions energy: -48.157 where: short stacking energy: -42.913 Base-Backbone interact. energy: -0.386 local terms energy: -72.919726 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -372.103829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.103829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.103829 (E_RNA) where: Base-Base interactions energy: -262.867 where: short stacking energy: -103.748 Base-Backbone interact. energy: -0.874 local terms energy: -108.362816 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -370.060192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.060192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.060192 (E_RNA) where: Base-Base interactions energy: -259.749 where: short stacking energy: -103.163 Base-Backbone interact. energy: -0.174 local terms energy: -110.137194 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -358.770938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.770938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.770938 (E_RNA) where: Base-Base interactions energy: -257.941 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.603 local terms energy: -100.227290 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.063 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: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -353.248610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.248610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.248610 (E_RNA) where: Base-Base interactions energy: -249.518 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.736 local terms energy: -102.994810 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -346.129366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129366 (E_RNA) where: Base-Base interactions energy: -238.366 where: short stacking energy: -87.863 Base-Backbone interact. energy: -0.363 local terms energy: -107.399896 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -26.867 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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -347.395639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.395639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.395639 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.521 local terms energy: -93.342898 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -331.559876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.559876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.559876 (E_RNA) where: Base-Base interactions energy: -236.057 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.489 local terms energy: -95.013798 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -313.073820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.073820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.073820 (E_RNA) where: Base-Base interactions energy: -215.489 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.510 local terms energy: -97.073979 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -249.088912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.088912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.088912 (E_RNA) where: Base-Base interactions energy: -169.219 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.355 local terms energy: -79.515184 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -21.688 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: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -120.899524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.899524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.899524 (E_RNA) where: Base-Base interactions energy: -40.027 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.370 local terms energy: -80.502297 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -371.415122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.415122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.415122 (E_RNA) where: Base-Base interactions energy: -261.671 where: short stacking energy: -105.795 Base-Backbone interact. energy: 0.814 local terms energy: -110.557536 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -25.706 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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -374.096327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.096327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.096327 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.292 local terms energy: -107.818034 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -26.771 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -364.813574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.813574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.813574 (E_RNA) where: Base-Base interactions energy: -263.355 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.290 local terms energy: -101.169042 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -364.379434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.379434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.379434 (E_RNA) where: Base-Base interactions energy: -249.688 where: short stacking energy: -95.861 Base-Backbone interact. energy: -0.837 local terms energy: -113.854294 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -29.749 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -345.600502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.600502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.600502 (E_RNA) where: Base-Base interactions energy: -244.435 where: short stacking energy: -98.123 Base-Backbone interact. energy: 0.504 local terms energy: -101.668973 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -339.871673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.871673 (E_RNA) where: Base-Base interactions energy: -251.839 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.127 local terms energy: -87.906456 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -300.956287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.956287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.956287 (E_RNA) where: Base-Base interactions energy: -206.460 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.212 local terms energy: -94.284313 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -313.032909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.032909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.032909 (E_RNA) where: Base-Base interactions energy: -227.395 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.125 local terms energy: -85.513080 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -240.232256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.232256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.232256 (E_RNA) where: Base-Base interactions energy: -160.727 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.022 local terms energy: -79.483911 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -8.869 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -105.050109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.050109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.050109 (E_RNA) where: Base-Base interactions energy: -34.817 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.533 local terms energy: -69.699728 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -373.034880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.034880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.034880 (E_RNA) where: Base-Base interactions energy: -265.240 where: short stacking energy: -94.407 Base-Backbone interact. energy: -2.040 local terms energy: -105.754364 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -368.037010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.037010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.037010 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.872 local terms energy: -112.560817 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -364.363490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.363490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.363490 (E_RNA) where: Base-Base interactions energy: -252.396 where: short stacking energy: -91.189 Base-Backbone interact. energy: -0.838 local terms energy: -111.129243 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -29.827 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -361.286203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.286203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.286203 (E_RNA) where: Base-Base interactions energy: -258.055 where: short stacking energy: -96.634 Base-Backbone interact. energy: 0.262 local terms energy: -103.493226 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -348.313655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.313655 (E_RNA) where: Base-Base interactions energy: -245.833 where: short stacking energy: -91.812 Base-Backbone interact. energy: -0.093 local terms energy: -102.387560 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -23.746 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: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -347.117062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.117062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.117062 (E_RNA) where: Base-Base interactions energy: -244.091 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.231 local terms energy: -102.795570 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -23.843 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: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -315.602833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.602833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.602833 (E_RNA) where: Base-Base interactions energy: -227.935 where: short stacking energy: -91.177 Base-Backbone interact. energy: -0.331 local terms energy: -87.337018 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -331.490956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.490956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.490956 (E_RNA) where: Base-Base interactions energy: -243.914 where: short stacking energy: -86.732 Base-Backbone interact. energy: -0.304 local terms energy: -87.273236 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -245.417325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.417325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.417325 (E_RNA) where: Base-Base interactions energy: -156.583 where: short stacking energy: -75.120 Base-Backbone interact. energy: -0.010 local terms energy: -88.824323 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -18.749 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: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -158.030393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.030393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.030393 (E_RNA) where: Base-Base interactions energy: -84.565 where: short stacking energy: -45.014 Base-Backbone interact. energy: -0.344 local terms energy: -73.122078 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -371.925728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.925728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.925728 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -100.436 Base-Backbone interact. energy: -1.452 local terms energy: -111.252615 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -367.165006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.165006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.165006 (E_RNA) where: Base-Base interactions energy: -257.916 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.786 local terms energy: -108.462056 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -27.832 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -356.607756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.607756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.607756 (E_RNA) where: Base-Base interactions energy: -251.439 where: short stacking energy: -92.205 Base-Backbone interact. energy: -0.137 local terms energy: -105.032024 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -347.974612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.974612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.974612 (E_RNA) where: Base-Base interactions energy: -250.378 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.270 local terms energy: -97.326169 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -26.391 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: 494 Temperature: 1.100000 Total energy: -343.215654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.215654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.215654 (E_RNA) where: Base-Base interactions energy: -238.246 where: short stacking energy: -87.268 Base-Backbone interact. energy: -1.049 local terms energy: -103.920429 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -341.499858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.499858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.499858 (E_RNA) where: Base-Base interactions energy: -244.419 where: short stacking energy: -90.026 Base-Backbone interact. energy: -0.205 local terms energy: -96.876206 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -23.510 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: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -335.580145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.580145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.580145 (E_RNA) where: Base-Base interactions energy: -227.122 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.876 local terms energy: -107.581517 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -24.294 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: 494 Temperature: 1.250000 Total energy: -313.414993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.414993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.414993 (E_RNA) where: Base-Base interactions energy: -222.085 where: short stacking energy: -87.270 Base-Backbone interact. energy: -1.176 local terms energy: -90.154164 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -11.195 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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -179.740345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.740345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.740345 (E_RNA) where: Base-Base interactions energy: -107.967 where: short stacking energy: -52.124 Base-Backbone interact. energy: -0.181 local terms energy: -71.592722 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -3.892 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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -186.816486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.816486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.816486 (E_RNA) where: Base-Base interactions energy: -117.106 where: short stacking energy: -58.382 Base-Backbone interact. energy: -0.314 local terms energy: -69.395720 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -376.962521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.962521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.962521 (E_RNA) where: Base-Base interactions energy: -261.674 where: short stacking energy: -102.129 Base-Backbone interact. energy: -0.706 local terms energy: -114.582817 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -364.771100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.771100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.771100 (E_RNA) where: Base-Base interactions energy: -252.749 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.194 local terms energy: -111.828632 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -27.194 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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -354.320499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.320499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.320499 (E_RNA) where: Base-Base interactions energy: -248.040 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.010 local terms energy: -106.271219 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -363.655884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.655884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.655884 (E_RNA) where: Base-Base interactions energy: -260.139 where: short stacking energy: -99.325 Base-Backbone interact. energy: -0.205 local terms energy: -103.312500 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.295 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -345.871532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.871532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.871532 (E_RNA) where: Base-Base interactions energy: -242.515 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.171 local terms energy: -103.185416 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.441 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: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -343.680129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.680129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.680129 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -93.631 Base-Backbone interact. energy: 0.425 local terms energy: -97.106902 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -313.744202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.744202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.744202 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.202 local terms energy: -87.013179 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -26.104 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: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -309.003387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.003387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.003387 (E_RNA) where: Base-Base interactions energy: -217.127 where: short stacking energy: -88.620 Base-Backbone interact. energy: -0.273 local terms energy: -91.602817 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -22.890 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: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -154.342671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.342671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.342671 (E_RNA) where: Base-Base interactions energy: -79.513 where: short stacking energy: -45.782 Base-Backbone interact. energy: -0.752 local terms energy: -74.078070 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -184.553030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.553030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.553030 (E_RNA) where: Base-Base interactions energy: -114.304 where: short stacking energy: -52.658 Base-Backbone interact. energy: -0.344 local terms energy: -69.905349 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -374.816218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.816218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.816218 (E_RNA) where: Base-Base interactions energy: -260.159 where: short stacking energy: -105.481 Base-Backbone interact. energy: -0.577 local terms energy: -114.080922 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -370.059348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.059348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.059348 (E_RNA) where: Base-Base interactions energy: -256.966 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.140 local terms energy: -112.953905 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -365.842124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.842124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.842124 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.258 local terms energy: -108.340748 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -356.824759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.824759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.824759 (E_RNA) where: Base-Base interactions energy: -249.972 where: short stacking energy: -95.778 Base-Backbone interact. energy: 2.288 local terms energy: -109.140698 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -28.402 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: 496 Temperature: 1.100000 Total energy: -326.584998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.584998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.584998 (E_RNA) where: Base-Base interactions energy: -240.833 where: short stacking energy: -90.927 Base-Backbone interact. energy: -1.148 local terms energy: -84.604173 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -333.132666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.132666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.132666 (E_RNA) where: Base-Base interactions energy: -240.676 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.178 local terms energy: -92.278779 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -23.676 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: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -317.983529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.983529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983529 (E_RNA) where: Base-Base interactions energy: -221.662 where: short stacking energy: -92.139 Base-Backbone interact. energy: -0.145 local terms energy: -96.177157 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -321.054915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.054915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.054915 (E_RNA) where: Base-Base interactions energy: -224.145 where: short stacking energy: -77.933 Base-Backbone interact. energy: 0.078 local terms energy: -96.988547 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -209.561813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.561813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.561813 (E_RNA) where: Base-Base interactions energy: -125.124 where: short stacking energy: -61.338 Base-Backbone interact. energy: -0.178 local terms energy: -84.259672 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -17.350 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -104.479440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.479440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.479440 (E_RNA) where: Base-Base interactions energy: -39.497 where: short stacking energy: -23.343 Base-Backbone interact. energy: -0.948 local terms energy: -64.034986 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -370.072895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.072895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.072895 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.689 local terms energy: -102.357838 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -370.371512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.371512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.371512 (E_RNA) where: Base-Base interactions energy: -261.376 where: short stacking energy: -94.306 Base-Backbone interact. energy: 1.688 local terms energy: -110.683464 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -24.937 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -364.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.383109 (E_RNA) where: Base-Base interactions energy: -256.436 where: short stacking energy: -96.454 Base-Backbone interact. energy: -0.444 local terms energy: -107.503526 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -341.542040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.542040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.542040 (E_RNA) where: Base-Base interactions energy: -250.471 where: short stacking energy: -89.704 Base-Backbone interact. energy: -0.517 local terms energy: -90.554447 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -348.687572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.687572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.687572 (E_RNA) where: Base-Base interactions energy: -246.759 where: short stacking energy: -101.745 Base-Backbone interact. energy: -0.164 local terms energy: -101.764289 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -344.582962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.582962 (E_RNA) where: Base-Base interactions energy: -237.705 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.562 local terms energy: -106.315249 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -13.624 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: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -334.426156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.426156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.426156 (E_RNA) where: Base-Base interactions energy: -232.388 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.406 local terms energy: -101.633010 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -26.086 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: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -318.932109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.932109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.932109 (E_RNA) where: Base-Base interactions energy: -224.964 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.325 local terms energy: -93.642603 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -185.509519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.509519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.509519 (E_RNA) where: Base-Base interactions energy: -103.649 where: short stacking energy: -56.425 Base-Backbone interact. energy: -0.674 local terms energy: -81.186900 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -114.094112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.094112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.094112 (E_RNA) where: Base-Base interactions energy: -47.477 where: short stacking energy: -47.177 Base-Backbone interact. energy: -0.259 local terms energy: -66.357516 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -5.828 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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -375.781059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.781059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.781059 (E_RNA) where: Base-Base interactions energy: -261.661 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.842 local terms energy: -113.278124 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -26.919 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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -367.759258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.759258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.759258 (E_RNA) where: Base-Base interactions energy: -264.287 where: short stacking energy: -101.706 Base-Backbone interact. energy: -0.177 local terms energy: -103.295332 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -349.779755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.779755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.779755 (E_RNA) where: Base-Base interactions energy: -257.212 where: short stacking energy: -99.681 Base-Backbone interact. energy: -0.199 local terms energy: -92.369345 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -341.181509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.181509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.181509 (E_RNA) where: Base-Base interactions energy: -243.402 where: short stacking energy: -92.008 Base-Backbone interact. energy: -0.014 local terms energy: -97.765074 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -347.681787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.681787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.681787 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -93.192 Base-Backbone interact. energy: -1.190 local terms energy: -93.813187 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -343.483614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.483614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.483614 (E_RNA) where: Base-Base interactions energy: -237.302 where: short stacking energy: -91.918 Base-Backbone interact. energy: -1.602 local terms energy: -104.579393 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -26.997 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: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -338.972381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.972381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.972381 (E_RNA) where: Base-Base interactions energy: -232.783 where: short stacking energy: -92.367 Base-Backbone interact. energy: -1.114 local terms energy: -105.074634 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -312.245496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.245496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.245496 (E_RNA) where: Base-Base interactions energy: -216.117 where: short stacking energy: -83.366 Base-Backbone interact. energy: 0.028 local terms energy: -96.156521 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -225.231550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.231550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.231550 (E_RNA) where: Base-Base interactions energy: -146.120 where: short stacking energy: -69.375 Base-Backbone interact. energy: -0.067 local terms energy: -79.044748 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -114.331108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.331108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.331108 (E_RNA) where: Base-Base interactions energy: -42.684 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.445 local terms energy: -71.202697 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -5.127 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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -369.261833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.261833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.261833 (E_RNA) where: Base-Base interactions energy: -258.545 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.495 local terms energy: -110.222205 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -365.059723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.059723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.059723 (E_RNA) where: Base-Base interactions energy: -264.642 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.103 local terms energy: -100.314939 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -22.810 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: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -363.584740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.584740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.584740 (E_RNA) where: Base-Base interactions energy: -256.179 where: short stacking energy: -97.479 Base-Backbone interact. energy: 1.142 local terms energy: -108.547432 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -351.113176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.113176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.113176 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.518 local terms energy: -101.369417 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -339.655201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.655201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.655201 (E_RNA) where: Base-Base interactions energy: -250.123 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.128 local terms energy: -89.404305 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -333.928743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.928743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.928743 (E_RNA) where: Base-Base interactions energy: -232.323 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.232 local terms energy: -101.373892 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -28.117 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: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -337.939791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.939791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.939791 (E_RNA) where: Base-Base interactions energy: -235.450 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.249 local terms energy: -102.239904 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -315.083598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.083598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.083598 (E_RNA) where: Base-Base interactions energy: -210.795 where: short stacking energy: -84.535 Base-Backbone interact. energy: -0.319 local terms energy: -103.969058 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -238.605410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.605410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.605410 (E_RNA) where: Base-Base interactions energy: -160.872 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.318 local terms energy: -77.415471 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -18.736 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: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -103.345800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.345800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.345800 (E_RNA) where: Base-Base interactions energy: -33.095 where: short stacking energy: -32.969 Base-Backbone interact. energy: -0.774 local terms energy: -69.476892 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -372.165972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.165972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.165972 (E_RNA) where: Base-Base interactions energy: -261.508 where: short stacking energy: -103.248 Base-Backbone interact. energy: -1.374 local terms energy: -109.284151 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -354.935919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.935919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.935919 (E_RNA) where: Base-Base interactions energy: -257.143 where: short stacking energy: -94.644 Base-Backbone interact. energy: 0.142 local terms energy: -97.935240 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -24.153 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: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -354.332581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.332581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.332581 (E_RNA) where: Base-Base interactions energy: -253.968 where: short stacking energy: -94.632 Base-Backbone interact. energy: -1.053 local terms energy: -99.310942 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -25.927 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: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -352.813347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.813347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.813347 (E_RNA) where: Base-Base interactions energy: -255.372 where: short stacking energy: -94.983 Base-Backbone interact. energy: -0.141 local terms energy: -97.300697 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -349.377033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.377033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.377033 (E_RNA) where: Base-Base interactions energy: -245.834 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.347 local terms energy: -103.196172 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -346.847531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.847531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.847531 (E_RNA) where: Base-Base interactions energy: -245.950 where: short stacking energy: -91.944 Base-Backbone interact. energy: 0.484 local terms energy: -101.381826 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -23.570 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: 500 Temperature: 1.200000 Total energy: -316.175565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.175565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.175565 (E_RNA) where: Base-Base interactions energy: -231.120 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.417 local terms energy: -84.638573 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -11.197 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: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -309.094073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.094073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.094073 (E_RNA) where: Base-Base interactions energy: -216.758 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.101 local terms energy: -92.234770 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -28.439 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: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -239.654826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.654826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.654826 (E_RNA) where: Base-Base interactions energy: -154.557 where: short stacking energy: -62.216 Base-Backbone interact. energy: -0.672 local terms energy: -84.425498 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -127.405271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.405271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.405271 (E_RNA) where: Base-Base interactions energy: -60.032 where: short stacking energy: -42.581 Base-Backbone interact. energy: -0.851 local terms energy: -66.522217 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -379.942974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.942974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.942974 (E_RNA) where: Base-Base interactions energy: -260.390 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.823 local terms energy: -118.729652 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -368.175084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.175084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.175084 (E_RNA) where: Base-Base interactions energy: -266.597 where: short stacking energy: -103.499 Base-Backbone interact. energy: -1.047 local terms energy: -100.531198 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -23.751 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: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -362.774990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774990 (E_RNA) where: Base-Base interactions energy: -253.712 where: short stacking energy: -97.797 Base-Backbone interact. energy: -0.333 local terms energy: -108.730005 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -17.906 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -351.007284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.007284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.007284 (E_RNA) where: Base-Base interactions energy: -248.050 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.128 local terms energy: -102.829668 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -349.164547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.164547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.164547 (E_RNA) where: Base-Base interactions energy: -250.584 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.240 local terms energy: -98.340754 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -21.484 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: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -333.282367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.282367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.282367 (E_RNA) where: Base-Base interactions energy: -243.242 where: short stacking energy: -99.187 Base-Backbone interact. energy: 1.456 local terms energy: -91.496698 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -332.185127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.185127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.185127 (E_RNA) where: Base-Base interactions energy: -233.090 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.157 local terms energy: -98.938812 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -24.623 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: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -317.808230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.808230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.808230 (E_RNA) where: Base-Base interactions energy: -222.673 where: short stacking energy: -96.324 Base-Backbone interact. energy: 0.593 local terms energy: -95.728935 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -14.095 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: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -224.548797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.548797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.548797 (E_RNA) where: Base-Base interactions energy: -144.191 where: short stacking energy: -64.948 Base-Backbone interact. energy: -0.285 local terms energy: -80.073170 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -111.654747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.654747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.654747 (E_RNA) where: Base-Base interactions energy: -36.735 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.122 local terms energy: -74.797848 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -1.662 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18076137 moves confirmed later: 21002366 all moves confirmed: 39078503 percent of confirmed moves: 4.884813 current total energy: -331.842935 recalc. total energy: -331.842935 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17777572 moves confirmed later: 20624119 all moves confirmed: 38401691 percent of confirmed moves: 4.800211 current total energy: -340.869437 recalc. total energy: -340.869437 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19445629 moves confirmed later: 22619519 all moves confirmed: 42065148 percent of confirmed moves: 5.258144 current total energy: -301.738345 recalc. total energy: -301.738345 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15529485 moves confirmed later: 17652972 all moves confirmed: 33182457 percent of confirmed moves: 4.147807 current total energy: -300.959798 recalc. total energy: -300.959798 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 23415611 moves confirmed later: 27960566 all moves confirmed: 51376177 percent of confirmed moves: 6.422022 current total energy: -343.672331 recalc. total energy: -343.672331 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 21579302 moves confirmed later: 25374934 all moves confirmed: 46954236 percent of confirmed moves: 5.869280 current total energy: -292.955832 recalc. total energy: -292.955832 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 27156400 moves confirmed later: 32705066 all moves confirmed: 59861466 percent of confirmed moves: 7.482683 current total energy: -268.746718 recalc. total energy: -268.746718 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19977957 moves confirmed later: 23455563 all moves confirmed: 43433520 percent of confirmed moves: 5.429190 current total energy: -286.102612 recalc. total energy: -286.102612 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 30051866 moves confirmed later: 36355153 all moves confirmed: 66407019 percent of confirmed moves: 8.300877 current total energy: -199.843939 recalc. total energy: -199.843939 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 31412129 moves confirmed later: 38274235 all moves confirmed: 69686364 percent of confirmed moves: 8.710795 current total energy: -54.131482 recalc. total energy: -54.131482 out arg RESULTS//1/14019_5_TR_2ires-0dcf0f84_01 Time of doing 8000000 iterations: 4018.831 seconds