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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16160_3_UTR_CAGCG-919075ab/inputs/seq.fa: 1 curr_seq: _GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUCCGGUUAAGCUAAAAAGUUACAGCGGGCA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -120.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639982 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -193.670748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.670748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.670748 (E_RNA) where: Base-Base interactions energy: -87.633 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.030 local terms energy: -106.007304 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -22.929 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -173.299417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.299417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.299417 (E_RNA) where: Base-Base interactions energy: -74.450 where: short stacking energy: -74.927 Base-Backbone interact. energy: -0.204 local terms energy: -98.645374 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -15.283 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.743620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.743620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.743620 (E_RNA) where: Base-Base interactions energy: -78.723 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.187 local terms energy: -92.833514 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -173.341064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.341064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.341064 (E_RNA) where: Base-Base interactions energy: -83.440 where: short stacking energy: -64.486 Base-Backbone interact. energy: 0.608 local terms energy: -90.508936 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -10.424 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -145.273448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.273448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.273448 (E_RNA) where: Base-Base interactions energy: -62.211 where: short stacking energy: -52.416 Base-Backbone interact. energy: 0.585 local terms energy: -83.647634 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -167.849940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.849940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.849940 (E_RNA) where: Base-Base interactions energy: -76.685 where: short stacking energy: -76.685 Base-Backbone interact. energy: -0.007 local terms energy: -91.157981 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -146.075314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.075314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.075314 (E_RNA) where: Base-Base interactions energy: -63.866 where: short stacking energy: -52.267 Base-Backbone interact. energy: -0.299 local terms energy: -81.910822 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -130.294227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.294227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.294227 (E_RNA) where: Base-Base interactions energy: -54.161 where: short stacking energy: -53.325 Base-Backbone interact. energy: -0.004 local terms energy: -76.128618 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -9.963 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -134.398529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.398529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.398529 (E_RNA) where: Base-Base interactions energy: -61.816 where: short stacking energy: -36.022 Base-Backbone interact. energy: -0.252 local terms energy: -72.329974 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -3.778 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -120.025778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.025778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.025778 (E_RNA) where: Base-Base interactions energy: -1.841 where: short stacking energy: -1.841 Base-Backbone interact. energy: -0.000 local terms energy: -118.184332 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -193.941171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.941171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.941171 (E_RNA) where: Base-Base interactions energy: -100.691 where: short stacking energy: -93.796 Base-Backbone interact. energy: -0.046 local terms energy: -93.203703 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.860 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -193.036704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.036704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.036704 (E_RNA) where: Base-Base interactions energy: -95.212 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.118 local terms energy: -97.706434 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -190.572947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.572947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.572947 (E_RNA) where: Base-Base interactions energy: -97.946 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.098 local terms energy: -92.528969 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -186.212292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.212292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.212292 (E_RNA) where: Base-Base interactions energy: -88.128 where: short stacking energy: -71.225 Base-Backbone interact. energy: -1.054 local terms energy: -97.030703 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -168.311791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.311791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.311791 (E_RNA) where: Base-Base interactions energy: -70.715 where: short stacking energy: -70.590 Base-Backbone interact. energy: -0.029 local terms energy: -97.567668 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -163.008296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.008296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.008296 (E_RNA) where: Base-Base interactions energy: -74.659 where: short stacking energy: -68.669 Base-Backbone interact. energy: 1.488 local terms energy: -89.837526 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -11.887 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -141.754807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.754807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.754807 (E_RNA) where: Base-Base interactions energy: -68.892 where: short stacking energy: -48.990 Base-Backbone interact. energy: -0.557 local terms energy: -72.305465 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -119.706032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.706032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.706032 (E_RNA) where: Base-Base interactions energy: -48.324 where: short stacking energy: -31.491 Base-Backbone interact. energy: -0.192 local terms energy: -71.190341 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -119.384870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.384870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.384870 (E_RNA) where: Base-Base interactions energy: -54.112 where: short stacking energy: -46.551 Base-Backbone interact. energy: -0.520 local terms energy: -64.752886 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -128.320997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.320997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.320997 (E_RNA) where: Base-Base interactions energy: -53.940 where: short stacking energy: -45.108 Base-Backbone interact. energy: -0.505 local terms energy: -73.876180 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -247.771565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.771565 (E_RNA) where: Base-Base interactions energy: -139.136 where: short stacking energy: -79.072 Base-Backbone interact. energy: 0.148 local terms energy: -108.783532 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -211.083074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.083074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.083074 (E_RNA) where: Base-Base interactions energy: -105.053 where: short stacking energy: -75.555 Base-Backbone interact. energy: -1.041 local terms energy: -104.989342 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -18.983 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -224.505441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.505441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.505441 (E_RNA) where: Base-Base interactions energy: -120.674 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.517 local terms energy: -103.314455 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -189.308639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.308639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.308639 (E_RNA) where: Base-Base interactions energy: -105.449 where: short stacking energy: -67.923 Base-Backbone interact. energy: 0.424 local terms energy: -84.283645 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -229.142743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.142743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.142743 (E_RNA) where: Base-Base interactions energy: -135.519 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.790 local terms energy: -92.834471 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -18.938 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: 4 Temperature: 1.150000 Total energy: -150.871266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.871266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.871266 (E_RNA) where: Base-Base interactions energy: -69.253 where: short stacking energy: -52.240 Base-Backbone interact. energy: -0.109 local terms energy: -81.509298 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -126.447449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.447449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.447449 (E_RNA) where: Base-Base interactions energy: -56.012 where: short stacking energy: -35.557 Base-Backbone interact. energy: -0.288 local terms energy: -70.147877 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: 3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -128.412605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.412605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.412605 (E_RNA) where: Base-Base interactions energy: -54.702 where: short stacking energy: -49.984 Base-Backbone interact. energy: 0.676 local terms energy: -74.386589 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -119.484676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.484676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.484676 (E_RNA) where: Base-Base interactions energy: -49.001 where: short stacking energy: -38.383 Base-Backbone interact. energy: -0.597 local terms energy: -69.886898 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -1.045 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -105.276030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.276030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.276030 (E_RNA) where: Base-Base interactions energy: -38.986 where: short stacking energy: -37.699 Base-Backbone interact. energy: 0.509 local terms energy: -66.799033 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -255.936991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.936991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.936991 (E_RNA) where: Base-Base interactions energy: -158.328 where: short stacking energy: -77.591 Base-Backbone interact. energy: -0.012 local terms energy: -97.596625 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -225.583292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.583292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.583292 (E_RNA) where: Base-Base interactions energy: -127.083 where: short stacking energy: -76.952 Base-Backbone interact. energy: -1.434 local terms energy: -97.066282 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -206.559642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.559642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.559642 (E_RNA) where: Base-Base interactions energy: -116.770 where: short stacking energy: -71.897 Base-Backbone interact. energy: -0.290 local terms energy: -89.499129 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -249.466491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.466491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.466491 (E_RNA) where: Base-Base interactions energy: -157.028 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.654 local terms energy: -91.783965 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -199.653953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.653953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.653953 (E_RNA) where: Base-Base interactions energy: -115.703 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.207 local terms energy: -83.744034 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -10.811 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: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -150.316559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.316559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.316559 (E_RNA) where: Base-Base interactions energy: -73.704 where: short stacking energy: -56.543 Base-Backbone interact. energy: -0.611 local terms energy: -76.001065 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -157.353159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.353159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.353159 (E_RNA) where: Base-Base interactions energy: -74.180 where: short stacking energy: -54.267 Base-Backbone interact. energy: -0.014 local terms energy: -83.159095 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -119.824428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.824428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.824428 (E_RNA) where: Base-Base interactions energy: -49.041 where: short stacking energy: -43.751 Base-Backbone interact. energy: 0.042 local terms energy: -70.825961 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -3.758 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -122.879798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.879798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.879798 (E_RNA) where: Base-Base interactions energy: -51.500 where: short stacking energy: -51.306 Base-Backbone interact. energy: 0.229 local terms energy: -71.609480 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -127.070672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.070672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.070672 (E_RNA) where: Base-Base interactions energy: -49.977 where: short stacking energy: -36.219 Base-Backbone interact. energy: -0.394 local terms energy: -76.700094 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -246.027109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.027109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.027109 (E_RNA) where: Base-Base interactions energy: -147.105 where: short stacking energy: -79.497 Base-Backbone interact. energy: -0.158 local terms energy: -98.764509 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -252.905278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.905278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.905278 (E_RNA) where: Base-Base interactions energy: -157.322 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.034 local terms energy: -95.549069 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -270.456064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.456064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.456064 (E_RNA) where: Base-Base interactions energy: -172.865 where: short stacking energy: -86.979 Base-Backbone interact. energy: 0.432 local terms energy: -98.023105 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -17.856 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -222.475228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.475228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.475228 (E_RNA) where: Base-Base interactions energy: -117.947 where: short stacking energy: -69.765 Base-Backbone interact. energy: -0.461 local terms energy: -104.067127 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -194.540773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.540773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.540773 (E_RNA) where: Base-Base interactions energy: -106.477 where: short stacking energy: -68.462 Base-Backbone interact. energy: 0.132 local terms energy: -88.194863 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -167.595250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.595250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.595250 (E_RNA) where: Base-Base interactions energy: -93.234 where: short stacking energy: -70.954 Base-Backbone interact. energy: 2.049 local terms energy: -76.409511 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -142.902643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.902643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.902643 (E_RNA) where: Base-Base interactions energy: -79.657 where: short stacking energy: -29.309 Base-Backbone interact. energy: 0.653 local terms energy: -63.898986 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -152.785109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.785109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.785109 (E_RNA) where: Base-Base interactions energy: -72.548 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.173 local terms energy: -80.064563 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -136.208634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.208634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.208634 (E_RNA) where: Base-Base interactions energy: -57.900 where: short stacking energy: -51.217 Base-Backbone interact. energy: -0.169 local terms energy: -78.139721 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -8.983 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -107.123084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.123084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.123084 (E_RNA) where: Base-Base interactions energy: -42.011 where: short stacking energy: -40.873 Base-Backbone interact. energy: 0.691 local terms energy: -65.802848 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -269.155609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.155609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.155609 (E_RNA) where: Base-Base interactions energy: -151.160 where: short stacking energy: -91.745 Base-Backbone interact. energy: -0.781 local terms energy: -117.214609 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -309.035731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.035731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.035731 (E_RNA) where: Base-Base interactions energy: -215.973 where: short stacking energy: -97.019 Base-Backbone interact. energy: -0.888 local terms energy: -92.174492 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -23.724 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -248.769797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.769797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.769797 (E_RNA) where: Base-Base interactions energy: -154.755 where: short stacking energy: -80.310 Base-Backbone interact. energy: 0.781 local terms energy: -94.795903 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -203.522890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.522890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.522890 (E_RNA) where: Base-Base interactions energy: -109.346 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.703 local terms energy: -93.474002 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -207.083633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.083633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.083633 (E_RNA) where: Base-Base interactions energy: -125.880 where: short stacking energy: -65.158 Base-Backbone interact. energy: -0.109 local terms energy: -81.095496 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -161.210713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.210713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.210713 (E_RNA) where: Base-Base interactions energy: -82.237 where: short stacking energy: -56.697 Base-Backbone interact. energy: 0.971 local terms energy: -79.944227 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -140.929009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.929009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.929009 (E_RNA) where: Base-Base interactions energy: -51.289 where: short stacking energy: -47.759 Base-Backbone interact. energy: -0.367 local terms energy: -89.272698 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -129.847399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.847399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.847399 (E_RNA) where: Base-Base interactions energy: -51.413 where: short stacking energy: -47.170 Base-Backbone interact. energy: -0.097 local terms energy: -78.337163 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.491 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -129.814500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.814500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.814500 (E_RNA) where: Base-Base interactions energy: -58.700 where: short stacking energy: -45.967 Base-Backbone interact. energy: 4.391 local terms energy: -75.506212 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -104.180170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.180170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.180170 (E_RNA) where: Base-Base interactions energy: -44.444 where: short stacking energy: -34.016 Base-Backbone interact. energy: -0.361 local terms energy: -59.374819 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -320.600398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.600398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.600398 (E_RNA) where: Base-Base interactions energy: -219.415 where: short stacking energy: -96.735 Base-Backbone interact. energy: 2.490 local terms energy: -103.675076 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -263.997848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.997848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.997848 (E_RNA) where: Base-Base interactions energy: -157.483 where: short stacking energy: -92.592 Base-Backbone interact. energy: -0.083 local terms energy: -106.431399 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -22.772 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -242.201538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.201538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.201538 (E_RNA) where: Base-Base interactions energy: -144.727 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.479 local terms energy: -96.995335 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -21.154 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -199.598665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.598665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.598665 (E_RNA) where: Base-Base interactions energy: -101.263 where: short stacking energy: -71.109 Base-Backbone interact. energy: -1.848 local terms energy: -96.487764 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -198.612770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.612770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.612770 (E_RNA) where: Base-Base interactions energy: -110.651 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.400 local terms energy: -87.561672 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -14.507 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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -148.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.187564 (E_RNA) where: Base-Base interactions energy: -62.257 where: short stacking energy: -44.848 Base-Backbone interact. energy: -0.102 local terms energy: -85.828226 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -9.623 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -132.167916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.167916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.167916 (E_RNA) where: Base-Base interactions energy: -60.667 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.161 local terms energy: -71.339266 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -10.201 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -123.625630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.625630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.625630 (E_RNA) where: Base-Base interactions energy: -47.343 where: short stacking energy: -43.721 Base-Backbone interact. energy: -0.013 local terms energy: -76.268852 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -131.503232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.503232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.503232 (E_RNA) where: Base-Base interactions energy: -63.363 where: short stacking energy: -44.466 Base-Backbone interact. energy: 2.596 local terms energy: -70.736042 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -103.472005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.472005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.472005 (E_RNA) where: Base-Base interactions energy: -39.715 where: short stacking energy: -38.646 Base-Backbone interact. energy: -0.126 local terms energy: -63.630782 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: 4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -339.886552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.886552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.886552 (E_RNA) where: Base-Base interactions energy: -228.610 where: short stacking energy: -103.040 Base-Backbone interact. energy: 0.035 local terms energy: -111.311748 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -255.650451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.650451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.650451 (E_RNA) where: Base-Base interactions energy: -148.277 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.191 local terms energy: -107.181898 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -261.244127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.244127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.244127 (E_RNA) where: Base-Base interactions energy: -165.397 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.135 local terms energy: -95.712257 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -211.155733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.155733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.155733 (E_RNA) where: Base-Base interactions energy: -105.075 where: short stacking energy: -79.807 Base-Backbone interact. energy: -0.107 local terms energy: -105.973218 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -213.951298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.951298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.951298 (E_RNA) where: Base-Base interactions energy: -119.641 where: short stacking energy: -76.837 Base-Backbone interact. energy: 0.668 local terms energy: -94.978221 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -134.843157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.843157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.843157 (E_RNA) where: Base-Base interactions energy: -55.345 where: short stacking energy: -53.860 Base-Backbone interact. energy: -0.593 local terms energy: -78.905319 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -144.219157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.219157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.219157 (E_RNA) where: Base-Base interactions energy: -69.980 where: short stacking energy: -42.880 Base-Backbone interact. energy: 0.204 local terms energy: -74.443763 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -1.042 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: 9 Temperature: 1.250000 Total energy: -128.044622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.044622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.044622 (E_RNA) where: Base-Base interactions energy: -49.466 where: short stacking energy: -39.315 Base-Backbone interact. energy: -0.517 local terms energy: -78.061708 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -13.497 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -171.272356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.272356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.272356 (E_RNA) where: Base-Base interactions energy: -93.139 where: short stacking energy: -47.609 Base-Backbone interact. energy: 0.553 local terms energy: -78.686360 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -7.058 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: 9 Temperature: 1.350000 Total energy: -101.901106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.901106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.901106 (E_RNA) where: Base-Base interactions energy: -36.366 where: short stacking energy: -17.835 Base-Backbone interact. energy: -0.447 local terms energy: -65.087758 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: 1.528 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -348.915740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.915740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.915740 (E_RNA) where: Base-Base interactions energy: -245.911 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.215 local terms energy: -102.789800 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -267.356699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.356699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.356699 (E_RNA) where: Base-Base interactions energy: -163.326 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.041 local terms energy: -103.989751 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -213.409749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.409749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.409749 (E_RNA) where: Base-Base interactions energy: -116.107 where: short stacking energy: -88.026 Base-Backbone interact. energy: -1.028 local terms energy: -96.275242 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -245.769298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.769298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.769298 (E_RNA) where: Base-Base interactions energy: -140.694 where: short stacking energy: -84.914 Base-Backbone interact. energy: -0.972 local terms energy: -104.103228 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -238.748670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.748670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.748670 (E_RNA) where: Base-Base interactions energy: -148.903 where: short stacking energy: -63.405 Base-Backbone interact. energy: -0.878 local terms energy: -88.968045 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -13.184 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: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -135.035666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.035666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.035666 (E_RNA) where: Base-Base interactions energy: -68.166 where: short stacking energy: -54.654 Base-Backbone interact. energy: -1.992 local terms energy: -64.878131 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -9.550 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -143.007585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.007585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.007585 (E_RNA) where: Base-Base interactions energy: -59.133 where: short stacking energy: -58.455 Base-Backbone interact. energy: -0.095 local terms energy: -83.778945 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -140.206298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.206298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.206298 (E_RNA) where: Base-Base interactions energy: -68.916 where: short stacking energy: -50.142 Base-Backbone interact. energy: 0.326 local terms energy: -71.616395 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -114.126188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.126188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.126188 (E_RNA) where: Base-Base interactions energy: -45.235 where: short stacking energy: -45.142 Base-Backbone interact. energy: -0.349 local terms energy: -68.542588 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -4.242 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: 10 Temperature: 1.350000 Total energy: -129.139333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.139333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.139333 (E_RNA) where: Base-Base interactions energy: -70.160 where: short stacking energy: -33.721 Base-Backbone interact. energy: -0.382 local terms energy: -58.597224 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -342.230570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.230570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.230570 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -93.372 Base-Backbone interact. energy: 0.245 local terms energy: -106.387269 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.092 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -223.115838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.115838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.115838 (E_RNA) where: Base-Base interactions energy: -121.765 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.182 local terms energy: -101.168593 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -25.116 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -268.925778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.925778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.925778 (E_RNA) where: Base-Base interactions energy: -163.769 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.113 local terms energy: -105.044259 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -28.968 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -209.166645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.166645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.166645 (E_RNA) where: Base-Base interactions energy: -116.582 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.769 local terms energy: -91.815240 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -14.793 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -231.785018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.785018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.785018 (E_RNA) where: Base-Base interactions energy: -138.751 where: short stacking energy: -59.709 Base-Backbone interact. energy: -1.322 local terms energy: -91.712306 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -13.123 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -138.673036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.673036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.673036 (E_RNA) where: Base-Base interactions energy: -59.544 where: short stacking energy: -49.458 Base-Backbone interact. energy: -0.195 local terms energy: -78.934705 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -123.849820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.849820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.849820 (E_RNA) where: Base-Base interactions energy: -44.274 where: short stacking energy: -39.318 Base-Backbone interact. energy: -0.271 local terms energy: -79.305614 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -121.910501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.910501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.910501 (E_RNA) where: Base-Base interactions energy: -52.333 where: short stacking energy: -44.833 Base-Backbone interact. energy: -0.135 local terms energy: -69.442804 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -110.861245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.861245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.861245 (E_RNA) where: Base-Base interactions energy: -40.639 where: short stacking energy: -35.207 Base-Backbone interact. energy: 0.396 local terms energy: -70.618788 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -120.720803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.720803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.720803 (E_RNA) where: Base-Base interactions energy: -50.123 where: short stacking energy: -43.723 Base-Backbone interact. energy: 1.219 local terms energy: -71.817022 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -4.263 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -347.559199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.559199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.559199 (E_RNA) where: Base-Base interactions energy: -236.772 where: short stacking energy: -100.442 Base-Backbone interact. energy: -0.431 local terms energy: -110.356807 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.267 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -249.320599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.320599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.320599 (E_RNA) where: Base-Base interactions energy: -138.937 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.247 local terms energy: -110.136468 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -17.621 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: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -262.048059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.048059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.048059 (E_RNA) where: Base-Base interactions energy: -160.927 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.237 local terms energy: -100.885012 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -204.505623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.505623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.505623 (E_RNA) where: Base-Base interactions energy: -118.755 where: short stacking energy: -76.107 Base-Backbone interact. energy: -0.218 local terms energy: -85.532271 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -203.291376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.291376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.291376 (E_RNA) where: Base-Base interactions energy: -115.446 where: short stacking energy: -46.503 Base-Backbone interact. energy: -1.431 local terms energy: -86.414052 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -144.825039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.825039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.825039 (E_RNA) where: Base-Base interactions energy: -63.131 where: short stacking energy: -38.701 Base-Backbone interact. energy: -0.071 local terms energy: -81.623606 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -135.511792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.511792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.511792 (E_RNA) where: Base-Base interactions energy: -66.563 where: short stacking energy: -35.291 Base-Backbone interact. energy: 1.201 local terms energy: -70.149800 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -123.113847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.113847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.113847 (E_RNA) where: Base-Base interactions energy: -46.370 where: short stacking energy: -41.494 Base-Backbone interact. energy: -0.203 local terms energy: -76.540888 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.693594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.693594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.693594 (E_RNA) where: Base-Base interactions energy: -54.811 where: short stacking energy: -37.634 Base-Backbone interact. energy: 0.111 local terms energy: -61.993759 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -10.641 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -0.720 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: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -117.962710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.962710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.962710 (E_RNA) where: Base-Base interactions energy: -47.572 where: short stacking energy: -42.014 Base-Backbone interact. energy: -0.147 local terms energy: -70.243752 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -339.556011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.556011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.556011 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -103.463 Base-Backbone interact. energy: -0.510 local terms energy: -103.250494 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -13.921 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -263.712379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.712379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.712379 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.358 local terms energy: -111.934695 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -26.542 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: 13 Temperature: 1.000000 Total energy: -242.054593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.054593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.054593 (E_RNA) where: Base-Base interactions energy: -140.076 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.203 local terms energy: -101.775425 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -18.195 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -213.645212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.645212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.645212 (E_RNA) where: Base-Base interactions energy: -112.997 where: short stacking energy: -70.194 Base-Backbone interact. energy: -0.237 local terms energy: -100.411617 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -18.303 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -206.001177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.001177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.001177 (E_RNA) where: Base-Base interactions energy: -118.265 where: short stacking energy: -60.692 Base-Backbone interact. energy: -0.435 local terms energy: -87.301827 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -162.129515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.129515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.129515 (E_RNA) where: Base-Base interactions energy: -76.301 where: short stacking energy: -69.703 Base-Backbone interact. energy: -0.413 local terms energy: -85.414916 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -153.068533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.068533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.068533 (E_RNA) where: Base-Base interactions energy: -69.036 where: short stacking energy: -58.597 Base-Backbone interact. energy: -0.457 local terms energy: -83.575576 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -114.707098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.707098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.707098 (E_RNA) where: Base-Base interactions energy: -49.537 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.175 local terms energy: -64.994920 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -133.531655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.531655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.531655 (E_RNA) where: Base-Base interactions energy: -56.566 where: short stacking energy: -47.314 Base-Backbone interact. energy: -0.115 local terms energy: -76.850415 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -7.148 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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -132.207801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.207801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.207801 (E_RNA) where: Base-Base interactions energy: -61.836 where: short stacking energy: -42.013 Base-Backbone interact. energy: -0.633 local terms energy: -69.739659 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -339.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.178578 (E_RNA) where: Base-Base interactions energy: -236.485 where: short stacking energy: -93.370 Base-Backbone interact. energy: 0.696 local terms energy: -103.389929 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -272.533501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.533501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.533501 (E_RNA) where: Base-Base interactions energy: -162.182 where: short stacking energy: -84.215 Base-Backbone interact. energy: -1.051 local terms energy: -109.299939 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -241.554226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.554226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.554226 (E_RNA) where: Base-Base interactions energy: -144.041 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.114 local terms energy: -97.399527 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.771 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -213.473226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.473226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.473226 (E_RNA) where: Base-Base interactions energy: -122.248 where: short stacking energy: -75.515 Base-Backbone interact. energy: 0.039 local terms energy: -91.264959 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -216.861214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.861214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.861214 (E_RNA) where: Base-Base interactions energy: -128.604 where: short stacking energy: -64.344 Base-Backbone interact. energy: 3.167 local terms energy: -91.424111 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -156.735952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.735952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.735952 (E_RNA) where: Base-Base interactions energy: -69.892 where: short stacking energy: -67.303 Base-Backbone interact. energy: -0.239 local terms energy: -86.604565 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -9.043 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -135.357730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.357730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.357730 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.307 local terms energy: -85.666441 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -129.676426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.676426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.676426 (E_RNA) where: Base-Base interactions energy: -53.864 where: short stacking energy: -41.836 Base-Backbone interact. energy: -0.076 local terms energy: -75.736232 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -7.189 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -111.894027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.894027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.894027 (E_RNA) where: Base-Base interactions energy: -42.971 where: short stacking energy: -43.974 Base-Backbone interact. energy: -0.209 local terms energy: -68.714208 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -114.817209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.817209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.817209 (E_RNA) where: Base-Base interactions energy: -44.429 where: short stacking energy: -25.261 Base-Backbone interact. energy: -0.420 local terms energy: -69.967718 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: 3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -347.275120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.275120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.275120 (E_RNA) where: Base-Base interactions energy: -244.530 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.922 local terms energy: -101.822888 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -11.990 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: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -282.489159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.489159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.489159 (E_RNA) where: Base-Base interactions energy: -186.630 where: short stacking energy: -95.400 Base-Backbone interact. energy: -0.916 local terms energy: -94.942842 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -20.983 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -258.610651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.610651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.610651 (E_RNA) where: Base-Base interactions energy: -162.117 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.871 local terms energy: -95.622514 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -233.326889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.326889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.326889 (E_RNA) where: Base-Base interactions energy: -140.953 where: short stacking energy: -80.122 Base-Backbone interact. energy: -0.663 local terms energy: -91.711638 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -211.897914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.897914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.897914 (E_RNA) where: Base-Base interactions energy: -123.318 where: short stacking energy: -75.142 Base-Backbone interact. energy: -0.439 local terms energy: -88.141092 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -143.532167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.532167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.532167 (E_RNA) where: Base-Base interactions energy: -66.745 where: short stacking energy: -61.496 Base-Backbone interact. energy: -0.191 local terms energy: -76.595619 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -11.410 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -131.867131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.867131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.867131 (E_RNA) where: Base-Base interactions energy: -52.491 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.459 local terms energy: -78.917321 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -112.365535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.365535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.365535 (E_RNA) where: Base-Base interactions energy: -43.348 where: short stacking energy: -43.348 Base-Backbone interact. energy: -0.936 local terms energy: -68.080839 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -2.582 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -113.800124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.800124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.800124 (E_RNA) where: Base-Base interactions energy: -43.936 where: short stacking energy: -43.936 Base-Backbone interact. energy: -0.572 local terms energy: -69.291522 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -123.538854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.538854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.538854 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -40.398 Base-Backbone interact. energy: 0.456 local terms energy: -75.249060 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -4.501 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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -343.920325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.920325 (E_RNA) where: Base-Base interactions energy: -237.892 where: short stacking energy: -102.601 Base-Backbone interact. energy: -0.440 local terms energy: -105.588864 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -16.046 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -294.313422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.313422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.313422 (E_RNA) where: Base-Base interactions energy: -188.447 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.347 local terms energy: -105.519575 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -218.033384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.033384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.033384 (E_RNA) where: Base-Base interactions energy: -128.429 where: short stacking energy: -81.838 Base-Backbone interact. energy: 0.994 local terms energy: -90.598365 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -278.164247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.164247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.164247 (E_RNA) where: Base-Base interactions energy: -181.378 where: short stacking energy: -65.752 Base-Backbone interact. energy: -1.120 local terms energy: -95.666777 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -19.261 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: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -201.102122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.102122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.102122 (E_RNA) where: Base-Base interactions energy: -121.636 where: short stacking energy: -70.652 Base-Backbone interact. energy: -0.213 local terms energy: -79.253423 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -12.601 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: 16 Temperature: 1.150000 Total energy: -136.974531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.974531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.974531 (E_RNA) where: Base-Base interactions energy: -55.252 where: short stacking energy: -49.297 Base-Backbone interact. energy: -0.610 local terms energy: -81.112903 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -137.573533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.573533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.573533 (E_RNA) where: Base-Base interactions energy: -53.274 where: short stacking energy: -50.664 Base-Backbone interact. energy: -0.087 local terms energy: -84.212990 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -116.341453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.341453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.341453 (E_RNA) where: Base-Base interactions energy: -42.835 where: short stacking energy: -26.043 Base-Backbone interact. energy: -0.507 local terms energy: -72.999553 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -117.937410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.937410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.937410 (E_RNA) where: Base-Base interactions energy: -42.903 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.069 local terms energy: -74.965041 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -109.263916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.263916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.263916 (E_RNA) where: Base-Base interactions energy: -46.915 where: short stacking energy: -39.679 Base-Backbone interact. energy: -0.931 local terms energy: -61.418132 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -350.531080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.531080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.531080 (E_RNA) where: Base-Base interactions energy: -241.053 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.259 local terms energy: -109.219492 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -292.961996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.961996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.961996 (E_RNA) where: Base-Base interactions energy: -180.025 where: short stacking energy: -107.858 Base-Backbone interact. energy: -1.217 local terms energy: -111.719925 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -28.440 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -240.690208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.690208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.690208 (E_RNA) where: Base-Base interactions energy: -148.355 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.413 local terms energy: -91.922071 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -288.081162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.081162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.081162 (E_RNA) where: Base-Base interactions energy: -187.264 where: short stacking energy: -86.099 Base-Backbone interact. energy: -0.928 local terms energy: -99.889274 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -211.980512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.980512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.980512 (E_RNA) where: Base-Base interactions energy: -134.379 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.029 local terms energy: -77.572563 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -12.349 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -156.923371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.923371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.923371 (E_RNA) where: Base-Base interactions energy: -82.427 where: short stacking energy: -32.551 Base-Backbone interact. energy: -1.572 local terms energy: -72.924048 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -134.276870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.276870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.276870 (E_RNA) where: Base-Base interactions energy: -62.413 where: short stacking energy: -62.413 Base-Backbone interact. energy: 1.152 local terms energy: -73.016424 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -120.680402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.680402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.680402 (E_RNA) where: Base-Base interactions energy: -65.454 where: short stacking energy: -49.998 Base-Backbone interact. energy: -0.307 local terms energy: -54.919324 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -2.185 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -123.509136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.509136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.509136 (E_RNA) where: Base-Base interactions energy: -61.776 where: short stacking energy: -39.714 Base-Backbone interact. energy: 2.767 local terms energy: -64.499324 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -3.983 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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -120.335811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.335811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.335811 (E_RNA) where: Base-Base interactions energy: -48.131 where: short stacking energy: -35.830 Base-Backbone interact. energy: -0.999 local terms energy: -71.205725 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -7.227 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -344.892900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.892900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.892900 (E_RNA) where: Base-Base interactions energy: -238.448 where: short stacking energy: -90.260 Base-Backbone interact. energy: -1.724 local terms energy: -104.721547 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -290.694128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.694128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.694128 (E_RNA) where: Base-Base interactions energy: -181.049 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.376 local terms energy: -109.269205 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -285.483289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.483289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.483289 (E_RNA) where: Base-Base interactions energy: -179.427 where: short stacking energy: -89.220 Base-Backbone interact. energy: 0.372 local terms energy: -106.428094 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -222.257619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.257619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.257619 (E_RNA) where: Base-Base interactions energy: -125.869 where: short stacking energy: -63.404 Base-Backbone interact. energy: -0.523 local terms energy: -95.865591 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -16.125 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -215.340585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.340585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.340585 (E_RNA) where: Base-Base interactions energy: -130.704 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.863 local terms energy: -83.773714 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -176.359397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.359397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359397 (E_RNA) where: Base-Base interactions energy: -94.107 where: short stacking energy: -56.765 Base-Backbone interact. energy: -0.189 local terms energy: -82.063126 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -136.163030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.163030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.163030 (E_RNA) where: Base-Base interactions energy: -54.334 where: short stacking energy: -53.363 Base-Backbone interact. energy: -0.176 local terms energy: -81.653649 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -9.861 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -124.534050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.534050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.534050 (E_RNA) where: Base-Base interactions energy: -51.620 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.340 local terms energy: -72.573901 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -122.253097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.253097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.253097 (E_RNA) where: Base-Base interactions energy: -50.956 where: short stacking energy: -37.872 Base-Backbone interact. energy: -1.394 local terms energy: -69.903474 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -3.141 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -112.095204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.095204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.095204 (E_RNA) where: Base-Base interactions energy: -46.696 where: short stacking energy: -39.961 Base-Backbone interact. energy: -0.258 local terms energy: -65.140812 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: 2.755 tors. eta vs tors. theta energy: -11.582 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -346.548786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.548786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.548786 (E_RNA) where: Base-Base interactions energy: -249.113 where: short stacking energy: -96.380 Base-Backbone interact. energy: 0.538 local terms energy: -97.973770 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -289.281773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.281773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.281773 (E_RNA) where: Base-Base interactions energy: -178.804 where: short stacking energy: -99.430 Base-Backbone interact. energy: 0.785 local terms energy: -111.262657 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -280.593660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.593660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.593660 (E_RNA) where: Base-Base interactions energy: -180.890 where: short stacking energy: -84.877 Base-Backbone interact. energy: -0.864 local terms energy: -98.839819 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -199.449267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.449267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.449267 (E_RNA) where: Base-Base interactions energy: -108.567 where: short stacking energy: -64.124 Base-Backbone interact. energy: -0.141 local terms energy: -90.741636 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -213.787278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.787278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.787278 (E_RNA) where: Base-Base interactions energy: -124.460 where: short stacking energy: -75.250 Base-Backbone interact. energy: -0.398 local terms energy: -88.928964 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -138.067073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.067073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.067073 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -50.165 Base-Backbone interact. energy: 0.334 local terms energy: -82.617964 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -133.073835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.073835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.073835 (E_RNA) where: Base-Base interactions energy: -71.633 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.824 local terms energy: -60.616122 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -10.241 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -131.377519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.377519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.377519 (E_RNA) where: Base-Base interactions energy: -65.467 where: short stacking energy: -47.268 Base-Backbone interact. energy: -0.405 local terms energy: -65.506196 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -5.964 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -118.962115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.962115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.962115 (E_RNA) where: Base-Base interactions energy: -54.848 where: short stacking energy: -42.282 Base-Backbone interact. energy: -0.131 local terms energy: -63.982449 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -124.638665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.638665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.638665 (E_RNA) where: Base-Base interactions energy: -45.722 where: short stacking energy: -45.722 Base-Backbone interact. energy: -0.149 local terms energy: -78.767081 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -348.218960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.218960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.218960 (E_RNA) where: Base-Base interactions energy: -236.582 where: short stacking energy: -90.925 Base-Backbone interact. energy: 2.346 local terms energy: -113.982586 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -286.035565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.035565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.035565 (E_RNA) where: Base-Base interactions energy: -172.951 where: short stacking energy: -102.028 Base-Backbone interact. energy: -0.573 local terms energy: -112.511031 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -276.726061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.726061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.726061 (E_RNA) where: Base-Base interactions energy: -178.031 where: short stacking energy: -74.195 Base-Backbone interact. energy: -0.532 local terms energy: -98.163907 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -205.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.386529 (E_RNA) where: Base-Base interactions energy: -117.339 where: short stacking energy: -62.888 Base-Backbone interact. energy: 0.060 local terms energy: -88.107036 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -8.634 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: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -202.077702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.077702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.077702 (E_RNA) where: Base-Base interactions energy: -119.938 where: short stacking energy: -72.352 Base-Backbone interact. energy: -0.397 local terms energy: -81.742406 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -10.399 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: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -189.134613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.134613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.134613 (E_RNA) where: Base-Base interactions energy: -101.635 where: short stacking energy: -64.737 Base-Backbone interact. energy: -1.506 local terms energy: -85.993463 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -147.605517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.605517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.605517 (E_RNA) where: Base-Base interactions energy: -83.890 where: short stacking energy: -49.090 Base-Backbone interact. energy: -0.907 local terms energy: -62.808314 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -131.142988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.142988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.142988 (E_RNA) where: Base-Base interactions energy: -51.731 where: short stacking energy: -47.147 Base-Backbone interact. energy: -0.416 local terms energy: -78.995295 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -114.849147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.849147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.849147 (E_RNA) where: Base-Base interactions energy: -40.939 where: short stacking energy: -39.375 Base-Backbone interact. energy: -0.609 local terms energy: -73.300766 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -125.487917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.487917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.487917 (E_RNA) where: Base-Base interactions energy: -43.482 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.148 local terms energy: -81.857762 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -12.482 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -347.398129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.398129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.398129 (E_RNA) where: Base-Base interactions energy: -240.963 where: short stacking energy: -98.775 Base-Backbone interact. energy: -0.817 local terms energy: -105.618007 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -300.484885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.484885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.484885 (E_RNA) where: Base-Base interactions energy: -190.985 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.704 local terms energy: -108.795743 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -264.224846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.224846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.224846 (E_RNA) where: Base-Base interactions energy: -165.112 where: short stacking energy: -88.993 Base-Backbone interact. energy: 0.217 local terms energy: -99.329926 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -222.664293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.664293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.664293 (E_RNA) where: Base-Base interactions energy: -127.990 where: short stacking energy: -82.378 Base-Backbone interact. energy: 4.220 local terms energy: -98.894618 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -151.750398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.750398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.750398 (E_RNA) where: Base-Base interactions energy: -61.405 where: short stacking energy: -61.405 Base-Backbone interact. energy: -0.298 local terms energy: -90.047441 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -182.187852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.187852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.187852 (E_RNA) where: Base-Base interactions energy: -97.983 where: short stacking energy: -61.590 Base-Backbone interact. energy: -0.576 local terms energy: -83.628719 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -139.165124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.165124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.165124 (E_RNA) where: Base-Base interactions energy: -62.058 where: short stacking energy: -46.765 Base-Backbone interact. energy: 0.552 local terms energy: -77.658764 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -145.036106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.036106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.036106 (E_RNA) where: Base-Base interactions energy: -61.014 where: short stacking energy: -50.368 Base-Backbone interact. energy: -0.228 local terms energy: -83.794120 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -8.438 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -117.270550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.270550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.270550 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -35.505 Base-Backbone interact. energy: 0.388 local terms energy: -79.447056 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -106.697731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.697731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.697731 (E_RNA) where: Base-Base interactions energy: -38.511 where: short stacking energy: -33.757 Base-Backbone interact. energy: -0.122 local terms energy: -68.065231 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -332.885112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.885112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.885112 (E_RNA) where: Base-Base interactions energy: -232.878 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.534 local terms energy: -99.472860 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -303.486523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.486523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.486523 (E_RNA) where: Base-Base interactions energy: -192.833 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.280 local terms energy: -110.374164 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -270.778815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.778815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.778815 (E_RNA) where: Base-Base interactions energy: -168.841 where: short stacking energy: -90.293 Base-Backbone interact. energy: 0.048 local terms energy: -101.986095 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -205.845617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.845617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.845617 (E_RNA) where: Base-Base interactions energy: -106.817 where: short stacking energy: -55.748 Base-Backbone interact. energy: 0.922 local terms energy: -99.949992 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -182.423860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.423860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.423860 (E_RNA) where: Base-Base interactions energy: -93.931 where: short stacking energy: -59.048 Base-Backbone interact. energy: -0.418 local terms energy: -88.074872 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -14.292 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: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -150.523261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.523261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.523261 (E_RNA) where: Base-Base interactions energy: -73.471 where: short stacking energy: -49.718 Base-Backbone interact. energy: 1.465 local terms energy: -78.517262 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -17.770 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -134.724181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.724181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.724181 (E_RNA) where: Base-Base interactions energy: -51.987 where: short stacking energy: -40.498 Base-Backbone interact. energy: -0.250 local terms energy: -82.487348 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -132.221559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.221559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.221559 (E_RNA) where: Base-Base interactions energy: -58.169 where: short stacking energy: -46.665 Base-Backbone interact. energy: 0.543 local terms energy: -74.595342 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -6.599 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -119.559343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.559343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.559343 (E_RNA) where: Base-Base interactions energy: -53.736 where: short stacking energy: -33.456 Base-Backbone interact. energy: -0.528 local terms energy: -65.294470 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -112.306569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.306569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.306569 (E_RNA) where: Base-Base interactions energy: -51.890 where: short stacking energy: -45.027 Base-Backbone interact. energy: 0.284 local terms energy: -60.700677 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -338.242850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.242850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.242850 (E_RNA) where: Base-Base interactions energy: -232.944 where: short stacking energy: -100.273 Base-Backbone interact. energy: 0.030 local terms energy: -105.328732 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -23.001 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -321.705197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.705197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.705197 (E_RNA) where: Base-Base interactions energy: -211.252 where: short stacking energy: -103.363 Base-Backbone interact. energy: -0.940 local terms energy: -109.512947 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -271.399824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.399824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.399824 (E_RNA) where: Base-Base interactions energy: -166.099 where: short stacking energy: -92.831 Base-Backbone interact. energy: -0.409 local terms energy: -104.892073 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -209.886244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.886244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.886244 (E_RNA) where: Base-Base interactions energy: -112.723 where: short stacking energy: -77.117 Base-Backbone interact. energy: -0.186 local terms energy: -96.977200 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -202.526776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.526776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.526776 (E_RNA) where: Base-Base interactions energy: -112.125 where: short stacking energy: -71.602 Base-Backbone interact. energy: 2.021 local terms energy: -92.423407 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -140.686671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.686671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.686671 (E_RNA) where: Base-Base interactions energy: -62.387 where: short stacking energy: -49.473 Base-Backbone interact. energy: -0.191 local terms energy: -78.108769 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -129.227334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.227334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.227334 (E_RNA) where: Base-Base interactions energy: -56.700 where: short stacking energy: -45.094 Base-Backbone interact. energy: -0.614 local terms energy: -71.913814 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -128.227958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.227958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.227958 (E_RNA) where: Base-Base interactions energy: -54.616 where: short stacking energy: -52.433 Base-Backbone interact. energy: 0.213 local terms energy: -73.824802 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -11.885 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -127.455936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.455936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.455936 (E_RNA) where: Base-Base interactions energy: -53.762 where: short stacking energy: -42.243 Base-Backbone interact. energy: -0.250 local terms energy: -73.443763 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -2.561 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -115.470065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.470065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.470065 (E_RNA) where: Base-Base interactions energy: -46.993 where: short stacking energy: -36.138 Base-Backbone interact. energy: -0.421 local terms energy: -68.056741 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -338.611433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.611433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.611433 (E_RNA) where: Base-Base interactions energy: -233.723 where: short stacking energy: -96.992 Base-Backbone interact. energy: -1.321 local terms energy: -103.568293 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -8.894 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -302.680455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.680455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.680455 (E_RNA) where: Base-Base interactions energy: -198.922 where: short stacking energy: -99.326 Base-Backbone interact. energy: -0.741 local terms energy: -103.016846 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -239.653497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.653497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.653497 (E_RNA) where: Base-Base interactions energy: -140.256 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.943 local terms energy: -98.455168 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -199.876493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.876493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.876493 (E_RNA) where: Base-Base interactions energy: -112.589 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.759 local terms energy: -86.527760 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -202.716606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.716606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.716606 (E_RNA) where: Base-Base interactions energy: -117.748 where: short stacking energy: -72.388 Base-Backbone interact. energy: -0.237 local terms energy: -84.731041 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -153.207292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.207292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.207292 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.094 local terms energy: -85.002012 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -134.503444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.503444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.503444 (E_RNA) where: Base-Base interactions energy: -53.628 where: short stacking energy: -41.633 Base-Backbone interact. energy: -0.313 local terms energy: -80.562162 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -122.659262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.659262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.659262 (E_RNA) where: Base-Base interactions energy: -47.056 where: short stacking energy: -33.165 Base-Backbone interact. energy: -0.495 local terms energy: -75.108533 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -13.896 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -129.713303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.713303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.713303 (E_RNA) where: Base-Base interactions energy: -57.243 where: short stacking energy: -44.986 Base-Backbone interact. energy: -0.285 local terms energy: -72.184671 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -112.861688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.861688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.861688 (E_RNA) where: Base-Base interactions energy: -44.604 where: short stacking energy: -37.264 Base-Backbone interact. energy: -1.059 local terms energy: -67.198397 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -342.771083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.771083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.771083 (E_RNA) where: Base-Base interactions energy: -233.456 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.587 local terms energy: -108.728042 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -293.015117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.015117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.015117 (E_RNA) where: Base-Base interactions energy: -188.090 where: short stacking energy: -86.202 Base-Backbone interact. energy: -1.044 local terms energy: -103.880784 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -20.817 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -228.537366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.537366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.537366 (E_RNA) where: Base-Base interactions energy: -138.404 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.015 local terms energy: -90.117858 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -209.046223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.046223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.046223 (E_RNA) where: Base-Base interactions energy: -117.189 where: short stacking energy: -70.831 Base-Backbone interact. energy: -0.145 local terms energy: -91.712313 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -173.997343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.997343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.997343 (E_RNA) where: Base-Base interactions energy: -81.686 where: short stacking energy: -75.201 Base-Backbone interact. energy: -0.100 local terms energy: -92.211390 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -166.851968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.851968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.851968 (E_RNA) where: Base-Base interactions energy: -77.775 where: short stacking energy: -69.456 Base-Backbone interact. energy: -0.029 local terms energy: -89.047997 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -132.979866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.979866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.979866 (E_RNA) where: Base-Base interactions energy: -62.950 where: short stacking energy: -58.227 Base-Backbone interact. energy: -0.261 local terms energy: -69.768767 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -130.820199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.820199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.820199 (E_RNA) where: Base-Base interactions energy: -61.994 where: short stacking energy: -47.542 Base-Backbone interact. energy: 4.065 local terms energy: -72.891269 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -4.179 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -116.645685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.645685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.645685 (E_RNA) where: Base-Base interactions energy: -48.273 where: short stacking energy: -48.654 Base-Backbone interact. energy: -0.206 local terms energy: -68.167271 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -4.780 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -118.484660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.484660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.484660 (E_RNA) where: Base-Base interactions energy: -57.085 where: short stacking energy: -35.228 Base-Backbone interact. energy: -1.681 local terms energy: -59.718271 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -5.740 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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -333.234543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.234543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.234543 (E_RNA) where: Base-Base interactions energy: -226.686 where: short stacking energy: -93.287 Base-Backbone interact. energy: 0.272 local terms energy: -106.820978 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -287.989097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.989097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.989097 (E_RNA) where: Base-Base interactions energy: -184.568 where: short stacking energy: -82.111 Base-Backbone interact. energy: -1.386 local terms energy: -102.035963 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -219.588525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.588525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.588525 (E_RNA) where: Base-Base interactions energy: -127.889 where: short stacking energy: -70.528 Base-Backbone interact. energy: 1.735 local terms energy: -93.434342 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -15.174 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -202.826991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.826991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.826991 (E_RNA) where: Base-Base interactions energy: -111.919 where: short stacking energy: -79.224 Base-Backbone interact. energy: -0.188 local terms energy: -90.720418 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -178.911629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.911629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.911629 (E_RNA) where: Base-Base interactions energy: -98.204 where: short stacking energy: -59.084 Base-Backbone interact. energy: -0.743 local terms energy: -79.965329 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -9.389 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -150.249822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.249822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.249822 (E_RNA) where: Base-Base interactions energy: -68.368 where: short stacking energy: -60.570 Base-Backbone interact. energy: -0.178 local terms energy: -81.703562 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -139.668738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.668738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.668738 (E_RNA) where: Base-Base interactions energy: -54.514 where: short stacking energy: -54.514 Base-Backbone interact. energy: -0.945 local terms energy: -84.209318 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -133.283955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.283955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.283955 (E_RNA) where: Base-Base interactions energy: -53.561 where: short stacking energy: -46.076 Base-Backbone interact. energy: -0.103 local terms energy: -79.619958 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -116.146051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.146051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.146051 (E_RNA) where: Base-Base interactions energy: -50.857 where: short stacking energy: -47.386 Base-Backbone interact. energy: 0.687 local terms energy: -65.975841 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -119.979064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.979064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.979064 (E_RNA) where: Base-Base interactions energy: -67.585 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.379 local terms energy: -52.015873 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -4.739 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -336.877169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.877169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.877169 (E_RNA) where: Base-Base interactions energy: -227.731 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.996 local terms energy: -108.150104 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -306.038854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.038854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.038854 (E_RNA) where: Base-Base interactions energy: -193.015 where: short stacking energy: -95.919 Base-Backbone interact. energy: -1.912 local terms energy: -111.111014 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -241.554238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.554238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.554238 (E_RNA) where: Base-Base interactions energy: -136.774 where: short stacking energy: -78.819 Base-Backbone interact. energy: 0.248 local terms energy: -105.027603 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -222.376976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.376976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.376976 (E_RNA) where: Base-Base interactions energy: -126.402 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.565 local terms energy: -95.409805 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -12.364 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -160.398468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.398468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.398468 (E_RNA) where: Base-Base interactions energy: -80.040 where: short stacking energy: -73.314 Base-Backbone interact. energy: 0.023 local terms energy: -80.381805 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -138.618047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.618047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.618047 (E_RNA) where: Base-Base interactions energy: -69.574 where: short stacking energy: -42.290 Base-Backbone interact. energy: -0.757 local terms energy: -68.287422 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -8.676 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: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -134.899828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.899828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.899828 (E_RNA) where: Base-Base interactions energy: -51.546 where: short stacking energy: -51.947 Base-Backbone interact. energy: 0.285 local terms energy: -83.638806 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -132.283421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.283421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.283421 (E_RNA) where: Base-Base interactions energy: -55.437 where: short stacking energy: -39.712 Base-Backbone interact. energy: -1.134 local terms energy: -75.712767 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -122.416936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.416936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.416936 (E_RNA) where: Base-Base interactions energy: -48.666 where: short stacking energy: -48.340 Base-Backbone interact. energy: -0.173 local terms energy: -73.577274 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -105.038395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.038395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.038395 (E_RNA) where: Base-Base interactions energy: -40.166 where: short stacking energy: -37.350 Base-Backbone interact. energy: -0.357 local terms energy: -64.515950 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: 2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -330.567184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.567184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.567184 (E_RNA) where: Base-Base interactions energy: -226.482 where: short stacking energy: -91.840 Base-Backbone interact. energy: 2.127 local terms energy: -106.211717 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -305.339631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.339631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.339631 (E_RNA) where: Base-Base interactions energy: -193.670 where: short stacking energy: -103.159 Base-Backbone interact. energy: 4.105 local terms energy: -115.774630 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -29.249 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -220.698564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.698564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.698564 (E_RNA) where: Base-Base interactions energy: -124.933 where: short stacking energy: -76.017 Base-Backbone interact. energy: -1.644 local terms energy: -94.121591 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -208.392629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.392629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.392629 (E_RNA) where: Base-Base interactions energy: -122.869 where: short stacking energy: -76.057 Base-Backbone interact. energy: -0.152 local terms energy: -85.372191 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -16.418 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -154.188177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.188177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.188177 (E_RNA) where: Base-Base interactions energy: -76.479 where: short stacking energy: -67.287 Base-Backbone interact. energy: -0.088 local terms energy: -77.621905 where: bonds (distance) C4'-P energy: -5.854 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -12.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -154.053667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.053667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.053667 (E_RNA) where: Base-Base interactions energy: -77.074 where: short stacking energy: -49.582 Base-Backbone interact. energy: 1.182 local terms energy: -78.162305 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -5.774 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -145.001465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.001465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.001465 (E_RNA) where: Base-Base interactions energy: -74.624 where: short stacking energy: -33.921 Base-Backbone interact. energy: -2.354 local terms energy: -68.022655 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -3.680 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: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -129.902036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.902036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.902036 (E_RNA) where: Base-Base interactions energy: -65.859 where: short stacking energy: -42.529 Base-Backbone interact. energy: -1.020 local terms energy: -63.023456 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -112.485131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.485131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.485131 (E_RNA) where: Base-Base interactions energy: -48.322 where: short stacking energy: -41.669 Base-Backbone interact. energy: -0.192 local terms energy: -63.971672 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -3.634 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -145.889631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.889631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.889631 (E_RNA) where: Base-Base interactions energy: -79.023 where: short stacking energy: -46.156 Base-Backbone interact. energy: -0.060 local terms energy: -66.806946 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -13.304 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -323.875393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.875393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.875393 (E_RNA) where: Base-Base interactions energy: -222.543 where: short stacking energy: -80.971 Base-Backbone interact. energy: -0.603 local terms energy: -100.729891 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -292.039240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.039240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.039240 (E_RNA) where: Base-Base interactions energy: -191.114 where: short stacking energy: -94.078 Base-Backbone interact. energy: -1.053 local terms energy: -99.872387 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -229.337754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.337754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.337754 (E_RNA) where: Base-Base interactions energy: -133.271 where: short stacking energy: -70.488 Base-Backbone interact. energy: -1.079 local terms energy: -94.987899 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -174.214994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.214994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.214994 (E_RNA) where: Base-Base interactions energy: -89.628 where: short stacking energy: -81.481 Base-Backbone interact. energy: 0.429 local terms energy: -85.015692 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -16.220 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -213.472144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.472144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.472144 (E_RNA) where: Base-Base interactions energy: -126.050 where: short stacking energy: -56.564 Base-Backbone interact. energy: 1.063 local terms energy: -88.484711 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -8.648 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: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -159.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.726274 (E_RNA) where: Base-Base interactions energy: -68.261 where: short stacking energy: -51.319 Base-Backbone interact. energy: -0.140 local terms energy: -91.324712 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -150.719927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.719927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.719927 (E_RNA) where: Base-Base interactions energy: -72.766 where: short stacking energy: -45.453 Base-Backbone interact. energy: -0.166 local terms energy: -77.788067 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -124.036897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.036897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.036897 (E_RNA) where: Base-Base interactions energy: -52.902 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.363 local terms energy: -70.772161 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -128.852433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.852433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.852433 (E_RNA) where: Base-Base interactions energy: -63.292 where: short stacking energy: -54.275 Base-Backbone interact. energy: 0.205 local terms energy: -65.765113 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -0.476 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -114.184008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.184008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.184008 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -32.069 Base-Backbone interact. energy: 0.500 local terms energy: -69.800253 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -339.895905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.895905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.895905 (E_RNA) where: Base-Base interactions energy: -236.208 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.905 local terms energy: -102.782669 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.794 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: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -310.293515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.293515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.293515 (E_RNA) where: Base-Base interactions energy: -199.916 where: short stacking energy: -108.912 Base-Backbone interact. energy: -2.789 local terms energy: -107.588029 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -19.333 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -255.347183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.347183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.347183 (E_RNA) where: Base-Base interactions energy: -157.980 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.273 local terms energy: -97.094609 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -157.519551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.519551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.519551 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -56.310 Base-Backbone interact. energy: -1.955 local terms energy: -96.574560 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -9.363 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -225.968023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.968023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.968023 (E_RNA) where: Base-Base interactions energy: -139.420 where: short stacking energy: -72.362 Base-Backbone interact. energy: 1.188 local terms energy: -87.735859 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -174.946267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.946267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.946267 (E_RNA) where: Base-Base interactions energy: -85.746 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.115 local terms energy: -89.084642 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -8.235 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -131.367433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.367433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.367433 (E_RNA) where: Base-Base interactions energy: -64.936 where: short stacking energy: -45.264 Base-Backbone interact. energy: -0.627 local terms energy: -65.805247 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -1.165 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -166.583682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.583682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.583682 (E_RNA) where: Base-Base interactions energy: -84.295 where: short stacking energy: -54.446 Base-Backbone interact. energy: -0.747 local terms energy: -81.541414 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -111.251823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.251823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.251823 (E_RNA) where: Base-Base interactions energy: -42.002 where: short stacking energy: -42.002 Base-Backbone interact. energy: -0.082 local terms energy: -69.167506 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -137.179427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.179427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.179427 (E_RNA) where: Base-Base interactions energy: -62.303 where: short stacking energy: -48.758 Base-Backbone interact. energy: 0.372 local terms energy: -75.247880 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -338.482407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.482407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.482407 (E_RNA) where: Base-Base interactions energy: -231.550 where: short stacking energy: -93.022 Base-Backbone interact. energy: -1.103 local terms energy: -105.829937 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -306.338113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.338113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.338113 (E_RNA) where: Base-Base interactions energy: -187.762 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.610 local terms energy: -117.966365 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -26.865 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -251.018421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.018421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.018421 (E_RNA) where: Base-Base interactions energy: -146.877 where: short stacking energy: -82.381 Base-Backbone interact. energy: -0.050 local terms energy: -104.091355 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -241.356542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.356542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.356542 (E_RNA) where: Base-Base interactions energy: -158.128 where: short stacking energy: -76.532 Base-Backbone interact. energy: -0.112 local terms energy: -83.116384 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -166.655117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.655117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.655117 (E_RNA) where: Base-Base interactions energy: -82.686 where: short stacking energy: -58.941 Base-Backbone interact. energy: -0.224 local terms energy: -83.745514 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -162.109444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.109444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.109444 (E_RNA) where: Base-Base interactions energy: -79.473 where: short stacking energy: -57.737 Base-Backbone interact. energy: -0.127 local terms energy: -82.509488 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -131.690605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.690605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.690605 (E_RNA) where: Base-Base interactions energy: -54.809 where: short stacking energy: -54.803 Base-Backbone interact. energy: -0.190 local terms energy: -76.691815 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -166.251296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.251296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.251296 (E_RNA) where: Base-Base interactions energy: -90.159 where: short stacking energy: -59.120 Base-Backbone interact. energy: 0.041 local terms energy: -76.133032 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -119.627447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.627447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.627447 (E_RNA) where: Base-Base interactions energy: -49.814 where: short stacking energy: -29.968 Base-Backbone interact. energy: -0.242 local terms energy: -69.571065 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -112.818954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.818954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.818954 (E_RNA) where: Base-Base interactions energy: -53.660 where: short stacking energy: -47.140 Base-Backbone interact. energy: -0.314 local terms energy: -58.844804 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -348.126194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.126194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126194 (E_RNA) where: Base-Base interactions energy: -236.278 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.931 local terms energy: -110.917018 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -321.571412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.571412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.571412 (E_RNA) where: Base-Base interactions energy: -210.124 where: short stacking energy: -106.077 Base-Backbone interact. energy: -1.609 local terms energy: -109.838615 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -26.761 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -295.577607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.577607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.577607 (E_RNA) where: Base-Base interactions energy: -185.153 where: short stacking energy: -86.214 Base-Backbone interact. energy: 1.637 local terms energy: -112.061870 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -17.806 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: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -223.669685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.669685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.669685 (E_RNA) where: Base-Base interactions energy: -123.195 where: short stacking energy: -87.003 Base-Backbone interact. energy: -1.156 local terms energy: -99.319349 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -23.134 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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -177.128741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.128741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.128741 (E_RNA) where: Base-Base interactions energy: -87.756 where: short stacking energy: -47.452 Base-Backbone interact. energy: -0.266 local terms energy: -89.107180 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -4.435 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -171.211477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.211477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.211477 (E_RNA) where: Base-Base interactions energy: -83.194 where: short stacking energy: -71.482 Base-Backbone interact. energy: -0.164 local terms energy: -87.853663 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -136.103410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.103410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.103410 (E_RNA) where: Base-Base interactions energy: -55.601 where: short stacking energy: -45.074 Base-Backbone interact. energy: 0.280 local terms energy: -80.782502 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -128.827216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.827216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.827216 (E_RNA) where: Base-Base interactions energy: -54.500 where: short stacking energy: -52.281 Base-Backbone interact. energy: -0.638 local terms energy: -73.689020 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -120.049423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.049423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.049423 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -37.740 Base-Backbone interact. energy: -0.113 local terms energy: -77.171922 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -3.363 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: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -101.934556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.934556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.934556 (E_RNA) where: Base-Base interactions energy: -41.479 where: short stacking energy: -33.622 Base-Backbone interact. energy: -0.467 local terms energy: -59.988624 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -352.398888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.398888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.398888 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -95.581 Base-Backbone interact. energy: -0.131 local terms energy: -100.127007 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -310.015159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.015159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.015159 (E_RNA) where: Base-Base interactions energy: -201.908 where: short stacking energy: -95.891 Base-Backbone interact. energy: -1.722 local terms energy: -106.385390 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -306.874519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.874519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.874519 (E_RNA) where: Base-Base interactions energy: -209.805 where: short stacking energy: -87.924 Base-Backbone interact. energy: -0.513 local terms energy: -96.556442 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -227.086933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.086933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.086933 (E_RNA) where: Base-Base interactions energy: -120.634 where: short stacking energy: -84.420 Base-Backbone interact. energy: 0.040 local terms energy: -106.492672 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -203.356992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.356992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.356992 (E_RNA) where: Base-Base interactions energy: -117.771 where: short stacking energy: -70.916 Base-Backbone interact. energy: -0.234 local terms energy: -85.352356 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -142.001477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.001477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.001477 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -55.172 Base-Backbone interact. energy: 0.049 local terms energy: -75.474309 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -174.985937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.985937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.985937 (E_RNA) where: Base-Base interactions energy: -94.755 where: short stacking energy: -63.486 Base-Backbone interact. energy: -0.190 local terms energy: -80.040854 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -122.966236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.966236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.966236 (E_RNA) where: Base-Base interactions energy: -48.174 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.107 local terms energy: -74.684729 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -7.984 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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -101.926367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.926367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.926367 (E_RNA) where: Base-Base interactions energy: -35.307 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.454 local terms energy: -66.165577 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -122.214612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.214612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.214612 (E_RNA) where: Base-Base interactions energy: -52.803 where: short stacking energy: -42.898 Base-Backbone interact. energy: -0.173 local terms energy: -69.238566 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -356.005280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.005280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.005280 (E_RNA) where: Base-Base interactions energy: -247.366 where: short stacking energy: -100.412 Base-Backbone interact. energy: 0.093 local terms energy: -108.732526 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -24.173 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: 34 Temperature: 0.950000 Total energy: -324.584298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.584298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.584298 (E_RNA) where: Base-Base interactions energy: -212.447 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.567 local terms energy: -111.570151 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -314.825481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.825481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.825481 (E_RNA) where: Base-Base interactions energy: -205.007 where: short stacking energy: -95.544 Base-Backbone interact. energy: -0.013 local terms energy: -109.805966 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -220.764702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.764702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.764702 (E_RNA) where: Base-Base interactions energy: -128.873 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.844 local terms energy: -91.047898 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -16.218 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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -210.586485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.586485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.586485 (E_RNA) where: Base-Base interactions energy: -128.996 where: short stacking energy: -76.409 Base-Backbone interact. energy: -0.327 local terms energy: -81.264212 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -9.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -135.844513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.844513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.844513 (E_RNA) where: Base-Base interactions energy: -69.320 where: short stacking energy: -54.260 Base-Backbone interact. energy: 0.144 local terms energy: -66.668274 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -3.516 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: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -168.585990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.585990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.585990 (E_RNA) where: Base-Base interactions energy: -79.730 where: short stacking energy: -51.296 Base-Backbone interact. energy: -0.306 local terms energy: -88.550371 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -123.028443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.028443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.028443 (E_RNA) where: Base-Base interactions energy: -41.520 where: short stacking energy: -42.320 Base-Backbone interact. energy: -0.203 local terms energy: -81.305562 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -111.693631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.693631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.693631 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.159 local terms energy: -67.886547 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: 7.699 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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -121.608134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.608134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.608134 (E_RNA) where: Base-Base interactions energy: -54.079 where: short stacking energy: -43.469 Base-Backbone interact. energy: -0.176 local terms energy: -67.353515 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -343.783072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.783072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.783072 (E_RNA) where: Base-Base interactions energy: -235.430 where: short stacking energy: -97.824 Base-Backbone interact. energy: 0.922 local terms energy: -109.275243 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -336.124709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.124709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.124709 (E_RNA) where: Base-Base interactions energy: -223.127 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.234 local terms energy: -112.763842 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -312.467741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.467741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.467741 (E_RNA) where: Base-Base interactions energy: -202.827 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.969 local terms energy: -108.671991 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -245.156504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.156504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.156504 (E_RNA) where: Base-Base interactions energy: -141.998 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.199 local terms energy: -102.959480 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -242.369150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.369150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.369150 (E_RNA) where: Base-Base interactions energy: -135.592 where: short stacking energy: -74.594 Base-Backbone interact. energy: 1.388 local terms energy: -108.165164 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -19.945 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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -196.004872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.004872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.004872 (E_RNA) where: Base-Base interactions energy: -110.139 where: short stacking energy: -73.973 Base-Backbone interact. energy: -0.002 local terms energy: -85.863587 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -148.011701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.011701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.011701 (E_RNA) where: Base-Base interactions energy: -68.763 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.147 local terms energy: -79.100993 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -122.681758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.681758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.681758 (E_RNA) where: Base-Base interactions energy: -51.623 where: short stacking energy: -43.725 Base-Backbone interact. energy: -0.279 local terms energy: -70.780356 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -126.474441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.474441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.474441 (E_RNA) where: Base-Base interactions energy: -57.344 where: short stacking energy: -47.270 Base-Backbone interact. energy: -0.333 local terms energy: -68.797701 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -103.052278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.052278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052278 (E_RNA) where: Base-Base interactions energy: -33.310 where: short stacking energy: -29.115 Base-Backbone interact. energy: -1.454 local terms energy: -68.287871 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: 0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -340.262236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.262236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.262236 (E_RNA) where: Base-Base interactions energy: -224.738 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.048 local terms energy: -115.477073 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -333.485243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.485243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.485243 (E_RNA) where: Base-Base interactions energy: -228.422 where: short stacking energy: -99.319 Base-Backbone interact. energy: 1.521 local terms energy: -106.584293 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.298 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -285.536440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.536440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.536440 (E_RNA) where: Base-Base interactions energy: -181.161 where: short stacking energy: -93.826 Base-Backbone interact. energy: -0.993 local terms energy: -103.382705 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -241.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.866741 (E_RNA) where: Base-Base interactions energy: -158.009 where: short stacking energy: -81.042 Base-Backbone interact. energy: -0.745 local terms energy: -83.112741 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -17.007 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -188.407467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.407467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.407467 (E_RNA) where: Base-Base interactions energy: -106.336 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.678 local terms energy: -81.393092 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -194.647676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.647676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.647676 (E_RNA) where: Base-Base interactions energy: -99.953 where: short stacking energy: -76.794 Base-Backbone interact. energy: -0.062 local terms energy: -94.632131 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.329 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -136.437147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.437147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.437147 (E_RNA) where: Base-Base interactions energy: -52.240 where: short stacking energy: -47.646 Base-Backbone interact. energy: -0.308 local terms energy: -83.889907 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -16.538 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -157.928475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.928475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.928475 (E_RNA) where: Base-Base interactions energy: -84.033 where: short stacking energy: -51.091 Base-Backbone interact. energy: 0.704 local terms energy: -74.599286 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -116.051284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.051284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.051284 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -40.405 Base-Backbone interact. energy: -0.171 local terms energy: -75.089200 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -8.640 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -114.686869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.686869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.686869 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -41.272 Base-Backbone interact. energy: -0.240 local terms energy: -66.628379 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -345.047948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.047948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.047948 (E_RNA) where: Base-Base interactions energy: -218.930 where: short stacking energy: -105.126 Base-Backbone interact. energy: -0.769 local terms energy: -125.349100 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -34.004 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: 37 Temperature: 0.950000 Total energy: -333.584475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.584475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.584475 (E_RNA) where: Base-Base interactions energy: -219.367 where: short stacking energy: -92.294 Base-Backbone interact. energy: -0.019 local terms energy: -114.198924 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -270.867834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.867834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.867834 (E_RNA) where: Base-Base interactions energy: -174.654 where: short stacking energy: -88.777 Base-Backbone interact. energy: -1.058 local terms energy: -95.156013 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -216.150492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.150492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.150492 (E_RNA) where: Base-Base interactions energy: -121.777 where: short stacking energy: -79.088 Base-Backbone interact. energy: -0.300 local terms energy: -94.073308 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -200.007440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.007440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.007440 (E_RNA) where: Base-Base interactions energy: -109.676 where: short stacking energy: -70.538 Base-Backbone interact. energy: 0.031 local terms energy: -90.362464 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -13.385 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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -184.985649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.985649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.985649 (E_RNA) where: Base-Base interactions energy: -102.309 where: short stacking energy: -51.818 Base-Backbone interact. energy: -0.589 local terms energy: -82.087796 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -9.684 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: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -142.175428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.175428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.175428 (E_RNA) where: Base-Base interactions energy: -50.675 where: short stacking energy: -44.252 Base-Backbone interact. energy: 0.418 local terms energy: -91.918315 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -7.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -224.772676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.772676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.772676 (E_RNA) where: Base-Base interactions energy: -147.419 where: short stacking energy: -72.596 Base-Backbone interact. energy: -0.547 local terms energy: -76.806457 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -125.032722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.032722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.032722 (E_RNA) where: Base-Base interactions energy: -63.094 where: short stacking energy: -62.338 Base-Backbone interact. energy: -0.047 local terms energy: -61.891949 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -110.591906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.591906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.591906 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -41.471 Base-Backbone interact. energy: 0.867 local terms energy: -68.889972 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -347.078300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.078300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.078300 (E_RNA) where: Base-Base interactions energy: -226.783 where: short stacking energy: -103.018 Base-Backbone interact. energy: -1.536 local terms energy: -118.759679 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -332.334500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.334500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.334500 (E_RNA) where: Base-Base interactions energy: -231.256 where: short stacking energy: -91.672 Base-Backbone interact. energy: 0.136 local terms energy: -101.214142 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -287.723167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.723167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.723167 (E_RNA) where: Base-Base interactions energy: -184.928 where: short stacking energy: -95.210 Base-Backbone interact. energy: -1.103 local terms energy: -101.691812 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -219.521284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.521284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.521284 (E_RNA) where: Base-Base interactions energy: -132.246 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.108 local terms energy: -87.167687 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -212.524264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.524264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.524264 (E_RNA) where: Base-Base interactions energy: -119.485 where: short stacking energy: -70.867 Base-Backbone interact. energy: -0.021 local terms energy: -93.018519 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -171.578250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.578250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.578250 (E_RNA) where: Base-Base interactions energy: -90.738 where: short stacking energy: -65.748 Base-Backbone interact. energy: 2.119 local terms energy: -82.958737 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -223.170401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.170401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.170401 (E_RNA) where: Base-Base interactions energy: -147.731 where: short stacking energy: -54.826 Base-Backbone interact. energy: -0.502 local terms energy: -74.937814 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -131.008428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.008428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.008428 (E_RNA) where: Base-Base interactions energy: -55.394 where: short stacking energy: -40.445 Base-Backbone interact. energy: -0.248 local terms energy: -75.366325 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -138.167970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.167970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.167970 (E_RNA) where: Base-Base interactions energy: -67.159 where: short stacking energy: -48.763 Base-Backbone interact. energy: 0.421 local terms energy: -71.430004 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -118.113177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.113177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.113177 (E_RNA) where: Base-Base interactions energy: -62.995 where: short stacking energy: -40.275 Base-Backbone interact. energy: -0.567 local terms energy: -54.552027 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -6.329 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -344.522382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.522382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.522382 (E_RNA) where: Base-Base interactions energy: -228.562 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.810 local terms energy: -115.150316 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -311.822141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.822141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.822141 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.126 local terms energy: -94.221085 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -13.263 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -274.124965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.124965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.124965 (E_RNA) where: Base-Base interactions energy: -171.610 where: short stacking energy: -84.160 Base-Backbone interact. energy: 1.385 local terms energy: -103.900597 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -18.079 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: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -201.893151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.893151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.893151 (E_RNA) where: Base-Base interactions energy: -105.802 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.345 local terms energy: -95.746507 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -203.800253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.800253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.800253 (E_RNA) where: Base-Base interactions energy: -120.115 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.556 local terms energy: -83.128424 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -249.418919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.418919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.418919 (E_RNA) where: Base-Base interactions energy: -166.849 where: short stacking energy: -77.039 Base-Backbone interact. energy: -0.414 local terms energy: -82.155699 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -12.858 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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -153.364887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.364887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.364887 (E_RNA) where: Base-Base interactions energy: -68.425 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.320 local terms energy: -84.619915 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -128.944354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.944354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.944354 (E_RNA) where: Base-Base interactions energy: -57.061 where: short stacking energy: -51.427 Base-Backbone interact. energy: 5.599 local terms energy: -77.483053 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -117.940659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.940659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.940659 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -33.737 Base-Backbone interact. energy: -0.440 local terms energy: -70.197616 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: 2.976 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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -120.618234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.618234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.618234 (E_RNA) where: Base-Base interactions energy: -51.247 where: short stacking energy: -47.164 Base-Backbone interact. energy: -0.358 local terms energy: -69.013448 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -10.822 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -311.341897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.341897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.341897 (E_RNA) where: Base-Base interactions energy: -210.204 where: short stacking energy: -86.248 Base-Backbone interact. energy: -1.086 local terms energy: -100.051650 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -337.729522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.729522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.729522 (E_RNA) where: Base-Base interactions energy: -229.785 where: short stacking energy: -109.888 Base-Backbone interact. energy: 1.902 local terms energy: -109.846362 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -280.597961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.597961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.597961 (E_RNA) where: Base-Base interactions energy: -175.040 where: short stacking energy: -90.463 Base-Backbone interact. energy: -0.938 local terms energy: -104.620043 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.147 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -206.701929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.701929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.701929 (E_RNA) where: Base-Base interactions energy: -114.577 where: short stacking energy: -68.283 Base-Backbone interact. energy: -1.081 local terms energy: -91.043736 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -252.803695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.803695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.803695 (E_RNA) where: Base-Base interactions energy: -156.094 where: short stacking energy: -63.300 Base-Backbone interact. energy: -1.757 local terms energy: -94.953172 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -14.594 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: 40 Temperature: 1.150000 Total energy: -203.199606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.199606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.199606 (E_RNA) where: Base-Base interactions energy: -115.005 where: short stacking energy: -64.265 Base-Backbone interact. energy: -0.159 local terms energy: -88.035383 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -133.924212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.924212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.924212 (E_RNA) where: Base-Base interactions energy: -65.404 where: short stacking energy: -44.659 Base-Backbone interact. energy: -0.194 local terms energy: -68.325601 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -140.589085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.589085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.589085 (E_RNA) where: Base-Base interactions energy: -70.137 where: short stacking energy: -50.092 Base-Backbone interact. energy: -0.215 local terms energy: -70.236379 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -121.480764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.480764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.480764 (E_RNA) where: Base-Base interactions energy: -57.830 where: short stacking energy: -43.870 Base-Backbone interact. energy: 1.773 local terms energy: -65.424116 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -101.396474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.396474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.396474 (E_RNA) where: Base-Base interactions energy: -37.251 where: short stacking energy: -28.463 Base-Backbone interact. energy: -0.224 local terms energy: -63.921105 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: 1.392 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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -316.354210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.354210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.354210 (E_RNA) where: Base-Base interactions energy: -211.495 where: short stacking energy: -91.268 Base-Backbone interact. energy: 0.529 local terms energy: -105.388164 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -330.628242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.628242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.628242 (E_RNA) where: Base-Base interactions energy: -221.095 where: short stacking energy: -102.722 Base-Backbone interact. energy: -0.173 local terms energy: -109.360248 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -262.938458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.938458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.938458 (E_RNA) where: Base-Base interactions energy: -171.923 where: short stacking energy: -86.716 Base-Backbone interact. energy: -0.228 local terms energy: -90.787678 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -279.288986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.288986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.288986 (E_RNA) where: Base-Base interactions energy: -178.610 where: short stacking energy: -72.146 Base-Backbone interact. energy: -1.090 local terms energy: -99.589361 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -216.774471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.774471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.774471 (E_RNA) where: Base-Base interactions energy: -123.035 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.016 local terms energy: -93.723372 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -171.362026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.362026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.362026 (E_RNA) where: Base-Base interactions energy: -88.911 where: short stacking energy: -59.273 Base-Backbone interact. energy: -0.399 local terms energy: -82.051638 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -7.385 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -182.627889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.627889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.627889 (E_RNA) where: Base-Base interactions energy: -109.152 where: short stacking energy: -50.236 Base-Backbone interact. energy: -0.129 local terms energy: -73.346957 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -130.578258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.578258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.578258 (E_RNA) where: Base-Base interactions energy: -63.980 where: short stacking energy: -34.999 Base-Backbone interact. energy: 2.805 local terms energy: -69.403532 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: 2.937 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -138.509618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.509618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.509618 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.254 local terms energy: -66.522107 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: 2.403 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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -113.572340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.572340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.572340 (E_RNA) where: Base-Base interactions energy: -51.543 where: short stacking energy: -51.543 Base-Backbone interact. energy: 0.002 local terms energy: -62.031132 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -343.535184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.535184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.535184 (E_RNA) where: Base-Base interactions energy: -230.549 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.338 local terms energy: -112.647656 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -16.121 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -317.914510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.914510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.914510 (E_RNA) where: Base-Base interactions energy: -213.234 where: short stacking energy: -93.566 Base-Backbone interact. energy: -0.437 local terms energy: -104.243633 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -29.240 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -285.641723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.641723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.641723 (E_RNA) where: Base-Base interactions energy: -181.051 where: short stacking energy: -92.319 Base-Backbone interact. energy: -0.308 local terms energy: -104.283542 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -257.153981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.153981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.153981 (E_RNA) where: Base-Base interactions energy: -152.196 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.210 local terms energy: -104.747421 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -199.615509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.615509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.615509 (E_RNA) where: Base-Base interactions energy: -123.875 where: short stacking energy: -62.682 Base-Backbone interact. energy: -0.720 local terms energy: -75.020611 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -9.923 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -154.591591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.591591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.591591 (E_RNA) where: Base-Base interactions energy: -74.015 where: short stacking energy: -44.224 Base-Backbone interact. energy: -0.479 local terms energy: -80.097460 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -7.829 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -186.979115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.979115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.979115 (E_RNA) where: Base-Base interactions energy: -104.161 where: short stacking energy: -68.484 Base-Backbone interact. energy: -0.279 local terms energy: -82.539207 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -124.547595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.547595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.547595 (E_RNA) where: Base-Base interactions energy: -52.737 where: short stacking energy: -39.695 Base-Backbone interact. energy: 3.306 local terms energy: -75.116337 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -117.082432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.082432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.082432 (E_RNA) where: Base-Base interactions energy: -60.344 where: short stacking energy: -47.679 Base-Backbone interact. energy: -0.209 local terms energy: -56.528613 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: 0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -103.901307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.901307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.901307 (E_RNA) where: Base-Base interactions energy: -46.538 where: short stacking energy: -36.539 Base-Backbone interact. energy: 1.687 local terms energy: -59.050400 where: bonds (distance) C4'-P energy: -4.661 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -342.376268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.376268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.376268 (E_RNA) where: Base-Base interactions energy: -223.253 where: short stacking energy: -110.712 Base-Backbone interact. energy: -0.590 local terms energy: -118.533281 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -313.750542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.750542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.750542 (E_RNA) where: Base-Base interactions energy: -207.825 where: short stacking energy: -96.807 Base-Backbone interact. energy: -1.386 local terms energy: -104.539761 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -320.367847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.367847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.367847 (E_RNA) where: Base-Base interactions energy: -214.914 where: short stacking energy: -80.954 Base-Backbone interact. energy: -0.344 local terms energy: -105.109898 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -251.720528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.720528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.720528 (E_RNA) where: Base-Base interactions energy: -149.399 where: short stacking energy: -77.615 Base-Backbone interact. energy: 0.407 local terms energy: -102.727967 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -195.098710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.098710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.098710 (E_RNA) where: Base-Base interactions energy: -97.563 where: short stacking energy: -66.020 Base-Backbone interact. energy: -0.066 local terms energy: -97.469313 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -202.922717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.922717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.922717 (E_RNA) where: Base-Base interactions energy: -126.272 where: short stacking energy: -68.180 Base-Backbone interact. energy: -0.287 local terms energy: -76.363677 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -145.449229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.449229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.449229 (E_RNA) where: Base-Base interactions energy: -61.443 where: short stacking energy: -48.966 Base-Backbone interact. energy: -0.169 local terms energy: -83.836413 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -133.573334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.573334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.573334 (E_RNA) where: Base-Base interactions energy: -55.315 where: short stacking energy: -47.639 Base-Backbone interact. energy: -0.347 local terms energy: -77.911304 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -8.051 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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -115.879511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.879511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.879511 (E_RNA) where: Base-Base interactions energy: -41.996 where: short stacking energy: -36.720 Base-Backbone interact. energy: 1.255 local terms energy: -75.137835 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -116.898247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.898247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.898247 (E_RNA) where: Base-Base interactions energy: -49.217 where: short stacking energy: -44.807 Base-Backbone interact. energy: -0.962 local terms energy: -66.718408 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -346.033255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.033255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.033255 (E_RNA) where: Base-Base interactions energy: -230.258 where: short stacking energy: -113.973 Base-Backbone interact. energy: -0.599 local terms energy: -115.176410 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -32.996 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: 44 Temperature: 0.950000 Total energy: -318.519024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.519024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.519024 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -90.598 Base-Backbone interact. energy: -2.791 local terms energy: -96.569060 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -338.621120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.621120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.621120 (E_RNA) where: Base-Base interactions energy: -233.316 where: short stacking energy: -102.404 Base-Backbone interact. energy: 0.648 local terms energy: -105.952713 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -20.972 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -246.322873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.322873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.322873 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -74.352 Base-Backbone interact. energy: -1.322 local terms energy: -94.431785 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -199.467669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.467669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.467669 (E_RNA) where: Base-Base interactions energy: -106.042 where: short stacking energy: -65.937 Base-Backbone interact. energy: -0.036 local terms energy: -93.390150 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -10.593 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -162.649040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.649040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.649040 (E_RNA) where: Base-Base interactions energy: -67.899 where: short stacking energy: -50.711 Base-Backbone interact. energy: -0.099 local terms energy: -94.651246 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -11.126 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: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -128.154899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.154899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.154899 (E_RNA) where: Base-Base interactions energy: -53.808 where: short stacking energy: -34.807 Base-Backbone interact. energy: 0.841 local terms energy: -75.188205 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -5.160 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -129.994713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.994713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.994713 (E_RNA) where: Base-Base interactions energy: -68.766 where: short stacking energy: -49.975 Base-Backbone interact. energy: -0.089 local terms energy: -61.139672 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -7.074 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -135.870359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.870359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.870359 (E_RNA) where: Base-Base interactions energy: -56.400 where: short stacking energy: -46.814 Base-Backbone interact. energy: -0.285 local terms energy: -79.185679 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -12.874 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -111.061828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.061828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.061828 (E_RNA) where: Base-Base interactions energy: -39.842 where: short stacking energy: -32.476 Base-Backbone interact. energy: 5.721 local terms energy: -76.940858 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -10.702 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -345.713932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.713932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.713932 (E_RNA) where: Base-Base interactions energy: -228.659 where: short stacking energy: -112.600 Base-Backbone interact. energy: 0.019 local terms energy: -117.073579 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -32.160 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -347.392961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.392961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.392961 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.623 local terms energy: -111.243882 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -304.206635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.206635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.206635 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -94.412 Base-Backbone interact. energy: 0.121 local terms energy: -106.904708 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -246.949108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.949108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.949108 (E_RNA) where: Base-Base interactions energy: -158.235 where: short stacking energy: -77.958 Base-Backbone interact. energy: 2.000 local terms energy: -90.713821 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -201.545266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.545266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.545266 (E_RNA) where: Base-Base interactions energy: -106.138 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.933 local terms energy: -94.474463 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -149.274711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.274711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.274711 (E_RNA) where: Base-Base interactions energy: -71.960 where: short stacking energy: -50.175 Base-Backbone interact. energy: -0.265 local terms energy: -77.049256 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -11.310 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: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -127.406124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.406124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.406124 (E_RNA) where: Base-Base interactions energy: -53.596 where: short stacking energy: -51.447 Base-Backbone interact. energy: 0.452 local terms energy: -74.261741 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -7.096 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -153.124646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.124646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.124646 (E_RNA) where: Base-Base interactions energy: -84.930 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.374 local terms energy: -67.820503 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -118.032540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.032540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.032540 (E_RNA) where: Base-Base interactions energy: -38.385 where: short stacking energy: -34.975 Base-Backbone interact. energy: -0.535 local terms energy: -79.111725 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -112.481884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.481884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.481884 (E_RNA) where: Base-Base interactions energy: -40.761 where: short stacking energy: -39.208 Base-Backbone interact. energy: -0.497 local terms energy: -71.224310 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: 0.035 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: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -346.371455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.371455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.371455 (E_RNA) where: Base-Base interactions energy: -225.485 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.169 local terms energy: -120.717696 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -336.826903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.826903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.826903 (E_RNA) where: Base-Base interactions energy: -235.648 where: short stacking energy: -94.091 Base-Backbone interact. energy: -0.135 local terms energy: -101.044161 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -21.281 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: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -296.196746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.196746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.196746 (E_RNA) where: Base-Base interactions energy: -191.894 where: short stacking energy: -79.301 Base-Backbone interact. energy: -1.172 local terms energy: -103.130762 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -22.213 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: 46 Temperature: 1.050000 Total energy: -251.361898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.361898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.361898 (E_RNA) where: Base-Base interactions energy: -153.937 where: short stacking energy: -66.517 Base-Backbone interact. energy: -1.036 local terms energy: -96.389240 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -191.041676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.041676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.041676 (E_RNA) where: Base-Base interactions energy: -100.811 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.006 local terms energy: -90.224390 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -137.349126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.349126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.349126 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.598 local terms energy: -70.350287 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -126.239700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.239700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.239700 (E_RNA) where: Base-Base interactions energy: -57.442 where: short stacking energy: -44.515 Base-Backbone interact. energy: -0.137 local terms energy: -68.660566 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -115.049759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.049759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.049759 (E_RNA) where: Base-Base interactions energy: -52.512 where: short stacking energy: -44.389 Base-Backbone interact. energy: -0.197 local terms energy: -62.341168 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: 2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -115.122670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.122670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.122670 (E_RNA) where: Base-Base interactions energy: -48.737 where: short stacking energy: -38.236 Base-Backbone interact. energy: 1.430 local terms energy: -67.815953 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -1.162 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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -122.809280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.809280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.809280 (E_RNA) where: Base-Base interactions energy: -46.521 where: short stacking energy: -46.369 Base-Backbone interact. energy: -0.632 local terms energy: -75.655645 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -7.381 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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -339.068297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.068297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.068297 (E_RNA) where: Base-Base interactions energy: -230.540 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.388 local terms energy: -108.139818 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -346.656370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.656370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.656370 (E_RNA) where: Base-Base interactions energy: -230.058 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.258 local terms energy: -116.340599 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -291.123572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.123572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.123572 (E_RNA) where: Base-Base interactions energy: -195.947 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.974 local terms energy: -94.202759 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -248.219003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.219003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.219003 (E_RNA) where: Base-Base interactions energy: -149.602 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.145 local terms energy: -98.471983 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -18.133 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -193.350440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.350440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.350440 (E_RNA) where: Base-Base interactions energy: -96.919 where: short stacking energy: -62.855 Base-Backbone interact. energy: -0.091 local terms energy: -96.340911 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -146.675746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.675746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.675746 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.201 local terms energy: -81.874059 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -5.582 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -168.104898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.104898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.104898 (E_RNA) where: Base-Base interactions energy: -86.971 where: short stacking energy: -63.440 Base-Backbone interact. energy: 0.411 local terms energy: -81.544346 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -126.959875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.959875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.959875 (E_RNA) where: Base-Base interactions energy: -54.254 where: short stacking energy: -42.715 Base-Backbone interact. energy: -0.322 local terms energy: -72.384032 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: 0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -115.066080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.066080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.066080 (E_RNA) where: Base-Base interactions energy: -51.921 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.133 local terms energy: -63.012624 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -13.857 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: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -110.299318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.299318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.299318 (E_RNA) where: Base-Base interactions energy: -56.237 where: short stacking energy: -50.174 Base-Backbone interact. energy: -0.484 local terms energy: -53.578135 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -4.790 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -351.885735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.885735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.885735 (E_RNA) where: Base-Base interactions energy: -239.590 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.467 local terms energy: -111.828745 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -322.842951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.842951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.842951 (E_RNA) where: Base-Base interactions energy: -218.189 where: short stacking energy: -102.518 Base-Backbone interact. energy: -0.605 local terms energy: -104.048820 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -28.733 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -293.562972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.562972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.562972 (E_RNA) where: Base-Base interactions energy: -192.376 where: short stacking energy: -89.417 Base-Backbone interact. energy: -0.126 local terms energy: -101.060670 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -11.593 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -225.563491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.563491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.563491 (E_RNA) where: Base-Base interactions energy: -136.587 where: short stacking energy: -75.733 Base-Backbone interact. energy: -0.083 local terms energy: -88.893803 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -13.043 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -189.736525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.736525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.736525 (E_RNA) where: Base-Base interactions energy: -105.034 where: short stacking energy: -59.894 Base-Backbone interact. energy: -0.223 local terms energy: -84.479467 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -139.350582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.350582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.350582 (E_RNA) where: Base-Base interactions energy: -66.324 where: short stacking energy: -62.279 Base-Backbone interact. energy: -0.087 local terms energy: -72.939749 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -14.231 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -134.361660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.361660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.361660 (E_RNA) where: Base-Base interactions energy: -63.227 where: short stacking energy: -50.344 Base-Backbone interact. energy: -0.113 local terms energy: -71.022215 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -11.477 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -163.379093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.379093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.379093 (E_RNA) where: Base-Base interactions energy: -74.873 where: short stacking energy: -55.237 Base-Backbone interact. energy: -0.152 local terms energy: -88.354094 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -131.027379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.027379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.027379 (E_RNA) where: Base-Base interactions energy: -50.904 where: short stacking energy: -47.908 Base-Backbone interact. energy: -0.674 local terms energy: -79.449592 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -6.990 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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -112.573386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.573386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.573386 (E_RNA) where: Base-Base interactions energy: -55.092 where: short stacking energy: -40.206 Base-Backbone interact. energy: -0.830 local terms energy: -56.651415 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -8.582 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -363.925431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.925431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.925431 (E_RNA) where: Base-Base interactions energy: -250.423 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.665 local terms energy: -112.837920 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -28.295 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -321.957102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.957102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.957102 (E_RNA) where: Base-Base interactions energy: -225.716 where: short stacking energy: -99.819 Base-Backbone interact. energy: -0.026 local terms energy: -96.214837 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -24.794 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: 49 Temperature: 1.000000 Total energy: -294.534484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.534484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.534484 (E_RNA) where: Base-Base interactions energy: -192.915 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.569 local terms energy: -101.050800 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -16.504 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -227.348540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.348540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.348540 (E_RNA) where: Base-Base interactions energy: -133.955 where: short stacking energy: -84.957 Base-Backbone interact. energy: -0.447 local terms energy: -92.946934 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -14.459 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -208.114738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.114738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.114738 (E_RNA) where: Base-Base interactions energy: -120.141 where: short stacking energy: -61.729 Base-Backbone interact. energy: 1.227 local terms energy: -89.200700 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -146.779052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.779052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.779052 (E_RNA) where: Base-Base interactions energy: -59.657 where: short stacking energy: -52.600 Base-Backbone interact. energy: -0.165 local terms energy: -86.956799 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -140.714133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.714133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.714133 (E_RNA) where: Base-Base interactions energy: -54.302 where: short stacking energy: -54.602 Base-Backbone interact. energy: -0.110 local terms energy: -86.301773 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -138.482421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.482421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.482421 (E_RNA) where: Base-Base interactions energy: -71.407 where: short stacking energy: -56.983 Base-Backbone interact. energy: -0.141 local terms energy: -66.933867 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -109.415603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.415603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.415603 (E_RNA) where: Base-Base interactions energy: -35.319 where: short stacking energy: -24.173 Base-Backbone interact. energy: 0.519 local terms energy: -74.615903 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -122.996427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.996427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.996427 (E_RNA) where: Base-Base interactions energy: -49.869 where: short stacking energy: -45.730 Base-Backbone interact. energy: -0.093 local terms energy: -73.034063 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -356.576516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.576516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.576516 (E_RNA) where: Base-Base interactions energy: -253.800 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.017 local terms energy: -102.759327 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -27.793 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: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -324.988901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.988901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.988901 (E_RNA) where: Base-Base interactions energy: -211.598 where: short stacking energy: -98.465 Base-Backbone interact. energy: -0.579 local terms energy: -112.811673 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -295.665514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.665514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.665514 (E_RNA) where: Base-Base interactions energy: -186.749 where: short stacking energy: -79.160 Base-Backbone interact. energy: -0.775 local terms energy: -108.141398 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -246.047842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.047842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.047842 (E_RNA) where: Base-Base interactions energy: -156.085 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.255 local terms energy: -89.707721 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -149.966620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.966620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.966620 (E_RNA) where: Base-Base interactions energy: -65.222 where: short stacking energy: -65.222 Base-Backbone interact. energy: 0.249 local terms energy: -84.994162 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -12.752 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -214.409241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.409241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.409241 (E_RNA) where: Base-Base interactions energy: -126.213 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.189 local terms energy: -88.007616 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -125.140431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.140431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.140431 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -42.376 Base-Backbone interact. energy: -0.620 local terms energy: -76.330488 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: 0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -136.516732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.516732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.516732 (E_RNA) where: Base-Base interactions energy: -63.153 where: short stacking energy: -43.689 Base-Backbone interact. energy: -0.680 local terms energy: -72.683888 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -3.609 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -115.514196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.514196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.514196 (E_RNA) where: Base-Base interactions energy: -34.527 where: short stacking energy: -34.818 Base-Backbone interact. energy: -0.046 local terms energy: -80.941364 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -111.479296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.479296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.479296 (E_RNA) where: Base-Base interactions energy: -49.989 where: short stacking energy: -31.521 Base-Backbone interact. energy: -0.351 local terms energy: -61.139175 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -370.813123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.813123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.813123 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -98.656 Base-Backbone interact. energy: -0.086 local terms energy: -112.275778 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.741 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -329.946900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.946900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.946900 (E_RNA) where: Base-Base interactions energy: -224.057 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.003 local terms energy: -105.887442 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.762 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -312.082822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.082822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.082822 (E_RNA) where: Base-Base interactions energy: -202.896 where: short stacking energy: -92.633 Base-Backbone interact. energy: -0.662 local terms energy: -108.524110 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -11.253 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -250.276582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.276582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.276582 (E_RNA) where: Base-Base interactions energy: -159.779 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.443 local terms energy: -90.053946 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -157.930436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.930436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.930436 (E_RNA) where: Base-Base interactions energy: -68.399 where: short stacking energy: -62.458 Base-Backbone interact. energy: -1.905 local terms energy: -87.625986 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -11.572 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -153.624498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.624498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.624498 (E_RNA) where: Base-Base interactions energy: -70.329 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.031 local terms energy: -83.264499 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -228.438369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.438369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.438369 (E_RNA) where: Base-Base interactions energy: -154.691 where: short stacking energy: -77.331 Base-Backbone interact. energy: 0.820 local terms energy: -74.567346 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -9.338 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -11.811 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: 51 Temperature: 1.250000 Total energy: -123.338855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.338855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.338855 (E_RNA) where: Base-Base interactions energy: -52.732 where: short stacking energy: -46.264 Base-Backbone interact. energy: -0.335 local terms energy: -70.272437 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -117.534190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.534190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.534190 (E_RNA) where: Base-Base interactions energy: -54.643 where: short stacking energy: -52.612 Base-Backbone interact. energy: 0.171 local terms energy: -63.061805 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -114.636779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.636779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.636779 (E_RNA) where: Base-Base interactions energy: -60.334 where: short stacking energy: -46.370 Base-Backbone interact. energy: 0.702 local terms energy: -55.004927 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -336.316978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.316978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.316978 (E_RNA) where: Base-Base interactions energy: -227.723 where: short stacking energy: -106.494 Base-Backbone interact. energy: -0.006 local terms energy: -108.587440 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -368.203150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.203150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.203150 (E_RNA) where: Base-Base interactions energy: -255.927 where: short stacking energy: -105.037 Base-Backbone interact. energy: 0.134 local terms energy: -112.409915 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -313.035797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.035797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.035797 (E_RNA) where: Base-Base interactions energy: -214.650 where: short stacking energy: -90.393 Base-Backbone interact. energy: -0.697 local terms energy: -97.689513 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -231.945967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.945967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.945967 (E_RNA) where: Base-Base interactions energy: -149.418 where: short stacking energy: -79.824 Base-Backbone interact. energy: -1.130 local terms energy: -81.398406 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -157.428844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.428844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.428844 (E_RNA) where: Base-Base interactions energy: -76.058 where: short stacking energy: -52.254 Base-Backbone interact. energy: -0.244 local terms energy: -81.126622 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -142.075975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.075975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.075975 (E_RNA) where: Base-Base interactions energy: -61.296 where: short stacking energy: -49.154 Base-Backbone interact. energy: -0.274 local terms energy: -80.505382 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -184.529779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.529779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.529779 (E_RNA) where: Base-Base interactions energy: -100.205 where: short stacking energy: -51.524 Base-Backbone interact. energy: -1.271 local terms energy: -83.053761 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -129.265083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.265083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.265083 (E_RNA) where: Base-Base interactions energy: -66.084 where: short stacking energy: -61.416 Base-Backbone interact. energy: 0.038 local terms energy: -63.218933 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -118.920897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.920897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.920897 (E_RNA) where: Base-Base interactions energy: -47.707 where: short stacking energy: -35.040 Base-Backbone interact. energy: -0.126 local terms energy: -71.088695 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -111.991537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.991537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.991537 (E_RNA) where: Base-Base interactions energy: -43.597 where: short stacking energy: -21.043 Base-Backbone interact. energy: 1.419 local terms energy: -69.813118 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: 3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -337.354614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354614 (E_RNA) where: Base-Base interactions energy: -220.206 where: short stacking energy: -94.442 Base-Backbone interact. energy: -0.262 local terms energy: -116.886490 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -13.729 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: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -365.518289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.518289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.518289 (E_RNA) where: Base-Base interactions energy: -250.967 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.114 local terms energy: -114.438082 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -325.453393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.453393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.453393 (E_RNA) where: Base-Base interactions energy: -208.636 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.882 local terms energy: -115.935378 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -16.841 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -229.125599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.125599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.125599 (E_RNA) where: Base-Base interactions energy: -136.390 where: short stacking energy: -84.580 Base-Backbone interact. energy: -2.751 local terms energy: -89.984260 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -20.375 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: 53 Temperature: 1.100000 Total energy: -187.387691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.387691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.387691 (E_RNA) where: Base-Base interactions energy: -93.658 where: short stacking energy: -62.728 Base-Backbone interact. energy: 0.868 local terms energy: -94.598178 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -13.808 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: 53 Temperature: 1.150000 Total energy: -191.443562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.443562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.443562 (E_RNA) where: Base-Base interactions energy: -107.363 where: short stacking energy: -61.946 Base-Backbone interact. energy: -1.335 local terms energy: -82.745782 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -7.503 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: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -147.973945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.973945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.973945 (E_RNA) where: Base-Base interactions energy: -73.762 where: short stacking energy: -54.616 Base-Backbone interact. energy: -0.473 local terms energy: -73.738796 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -122.068126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.068126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.068126 (E_RNA) where: Base-Base interactions energy: -53.382 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.672 local terms energy: -68.014614 where: bonds (distance) C4'-P energy: -7.652 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -122.640237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.640237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.640237 (E_RNA) where: Base-Base interactions energy: -62.035 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.267 local terms energy: -60.338731 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -3.580 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -2.648 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -125.976545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.976545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.976545 (E_RNA) where: Base-Base interactions energy: -58.599 where: short stacking energy: -38.269 Base-Backbone interact. energy: -0.364 local terms energy: -67.013278 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -387.658035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.658035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.658035 (E_RNA) where: Base-Base interactions energy: -268.221 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.571 local terms energy: -118.866590 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -33.510 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -330.819109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.819109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.819109 (E_RNA) where: Base-Base interactions energy: -216.331 where: short stacking energy: -98.946 Base-Backbone interact. energy: -0.663 local terms energy: -113.824619 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -346.893168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.893168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.893168 (E_RNA) where: Base-Base interactions energy: -229.212 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.996 local terms energy: -116.685401 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -205.658564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.658564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.658564 (E_RNA) where: Base-Base interactions energy: -126.381 where: short stacking energy: -76.588 Base-Backbone interact. energy: -1.077 local terms energy: -78.200572 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -221.615112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.615112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.615112 (E_RNA) where: Base-Base interactions energy: -128.884 where: short stacking energy: -65.229 Base-Backbone interact. energy: -0.349 local terms energy: -92.381787 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -215.996195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.996195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.996195 (E_RNA) where: Base-Base interactions energy: -123.384 where: short stacking energy: -70.495 Base-Backbone interact. energy: -0.561 local terms energy: -92.051577 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -144.725034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.725034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.725034 (E_RNA) where: Base-Base interactions energy: -49.724 where: short stacking energy: -50.691 Base-Backbone interact. energy: -0.166 local terms energy: -94.834643 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -115.513353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.513353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.513353 (E_RNA) where: Base-Base interactions energy: -51.322 where: short stacking energy: -49.665 Base-Backbone interact. energy: -0.160 local terms energy: -64.030692 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -149.337824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.337824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.337824 (E_RNA) where: Base-Base interactions energy: -76.251 where: short stacking energy: -39.376 Base-Backbone interact. energy: -0.321 local terms energy: -72.766161 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -102.624685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.624685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.624685 (E_RNA) where: Base-Base interactions energy: -39.695 where: short stacking energy: -34.994 Base-Backbone interact. energy: -0.830 local terms energy: -62.099677 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -9.802 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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -380.511195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.511195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.511195 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -114.151 Base-Backbone interact. energy: -0.212 local terms energy: -117.180636 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -354.830739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.830739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.830739 (E_RNA) where: Base-Base interactions energy: -239.835 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.080 local terms energy: -114.914908 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -25.702 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -331.071398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.071398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071398 (E_RNA) where: Base-Base interactions energy: -217.740 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.225 local terms energy: -113.106763 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -30.508 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -244.640264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.640264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.640264 (E_RNA) where: Base-Base interactions energy: -140.891 where: short stacking energy: -96.871 Base-Backbone interact. energy: -0.419 local terms energy: -103.330054 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -207.899882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.899882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.899882 (E_RNA) where: Base-Base interactions energy: -113.108 where: short stacking energy: -71.227 Base-Backbone interact. energy: -1.252 local terms energy: -93.540549 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -13.782 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -158.491667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.491667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.491667 (E_RNA) where: Base-Base interactions energy: -78.172 where: short stacking energy: -64.031 Base-Backbone interact. energy: -0.137 local terms energy: -80.182846 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -176.416389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.416389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.416389 (E_RNA) where: Base-Base interactions energy: -97.555 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.539 local terms energy: -78.322905 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -122.136534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.136534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.136534 (E_RNA) where: Base-Base interactions energy: -51.292 where: short stacking energy: -46.504 Base-Backbone interact. energy: 0.598 local terms energy: -71.442121 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -0.816 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -128.373151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.373151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.373151 (E_RNA) where: Base-Base interactions energy: -57.260 where: short stacking energy: -46.742 Base-Backbone interact. energy: 0.178 local terms energy: -71.291389 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: 1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -106.960212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.960212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.960212 (E_RNA) where: Base-Base interactions energy: -46.901 where: short stacking energy: -34.302 Base-Backbone interact. energy: 0.066 local terms energy: -60.125870 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: 2.164 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -381.355115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.355115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.355115 (E_RNA) where: Base-Base interactions energy: -268.594 where: short stacking energy: -116.466 Base-Backbone interact. energy: -0.303 local terms energy: -112.457692 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -353.696336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.696336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.696336 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -105.135 Base-Backbone interact. energy: -0.025 local terms energy: -112.359284 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.933 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -324.420550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.420550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.420550 (E_RNA) where: Base-Base interactions energy: -219.227 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.003 local terms energy: -105.190224 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -219.286071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.286071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.286071 (E_RNA) where: Base-Base interactions energy: -122.094 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.067 local terms energy: -97.125669 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -179.357284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.357284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.357284 (E_RNA) where: Base-Base interactions energy: -91.867 where: short stacking energy: -50.617 Base-Backbone interact. energy: -2.140 local terms energy: -85.350034 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -187.805837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.805837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.805837 (E_RNA) where: Base-Base interactions energy: -95.147 where: short stacking energy: -64.680 Base-Backbone interact. energy: -1.125 local terms energy: -91.534079 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -188.560564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.560564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.560564 (E_RNA) where: Base-Base interactions energy: -106.333 where: short stacking energy: -54.781 Base-Backbone interact. energy: 0.023 local terms energy: -82.250515 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -123.211769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.211769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.211769 (E_RNA) where: Base-Base interactions energy: -50.453 where: short stacking energy: -35.905 Base-Backbone interact. energy: -0.337 local terms energy: -72.422314 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -0.516 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -122.824257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.824257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.824257 (E_RNA) where: Base-Base interactions energy: -53.104 where: short stacking energy: -44.295 Base-Backbone interact. energy: 1.888 local terms energy: -71.607977 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -104.208835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.208835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.208835 (E_RNA) where: Base-Base interactions energy: -39.729 where: short stacking energy: -36.319 Base-Backbone interact. energy: 2.251 local terms energy: -66.731318 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -388.184673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.184673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.184673 (E_RNA) where: Base-Base interactions energy: -262.029 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.623 local terms energy: -125.532422 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -331.494830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.494830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.494830 (E_RNA) where: Base-Base interactions energy: -216.344 where: short stacking energy: -107.224 Base-Backbone interact. energy: -0.091 local terms energy: -115.060097 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -344.244734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.244734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.244734 (E_RNA) where: Base-Base interactions energy: -237.054 where: short stacking energy: -83.231 Base-Backbone interact. energy: 3.752 local terms energy: -110.942490 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -15.326 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -227.603819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.603819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.603819 (E_RNA) where: Base-Base interactions energy: -132.135 where: short stacking energy: -76.261 Base-Backbone interact. energy: -0.345 local terms energy: -95.123629 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -223.213428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.213428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.213428 (E_RNA) where: Base-Base interactions energy: -126.833 where: short stacking energy: -64.274 Base-Backbone interact. energy: -0.237 local terms energy: -96.143106 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -13.760 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -211.759841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.759841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.759841 (E_RNA) where: Base-Base interactions energy: -119.357 where: short stacking energy: -72.766 Base-Backbone interact. energy: -3.378 local terms energy: -89.024471 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -163.938722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.938722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.938722 (E_RNA) where: Base-Base interactions energy: -92.767 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.217 local terms energy: -70.954484 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -119.900960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.900960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.900960 (E_RNA) where: Base-Base interactions energy: -51.061 where: short stacking energy: -41.257 Base-Backbone interact. energy: -0.534 local terms energy: -68.306363 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -109.995737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.995737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.995737 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -38.949 Base-Backbone interact. energy: -0.045 local terms energy: -64.076018 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -1.573 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -114.918055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.918055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.918055 (E_RNA) where: Base-Base interactions energy: -46.228 where: short stacking energy: -36.761 Base-Backbone interact. energy: -0.316 local terms energy: -68.373854 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -383.937070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.937070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.937070 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -116.959 Base-Backbone interact. energy: -0.047 local terms energy: -117.965541 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -32.549 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -333.028000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.028000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.028000 (E_RNA) where: Base-Base interactions energy: -225.942 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.006 local terms energy: -107.079693 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -334.898725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.898725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.898725 (E_RNA) where: Base-Base interactions energy: -228.041 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.020 local terms energy: -106.837764 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -221.273240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.273240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.273240 (E_RNA) where: Base-Base interactions energy: -133.612 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.327 local terms energy: -87.333788 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -214.725717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.725717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.725717 (E_RNA) where: Base-Base interactions energy: -129.251 where: short stacking energy: -68.692 Base-Backbone interact. energy: -0.786 local terms energy: -84.688793 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -5.896 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: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -197.188020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.188020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.188020 (E_RNA) where: Base-Base interactions energy: -105.699 where: short stacking energy: -55.070 Base-Backbone interact. energy: -0.232 local terms energy: -91.257145 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -190.983008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.983008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.983008 (E_RNA) where: Base-Base interactions energy: -110.130 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.506 local terms energy: -80.347341 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -127.532983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.532983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.532983 (E_RNA) where: Base-Base interactions energy: -59.787 where: short stacking energy: -51.421 Base-Backbone interact. energy: -0.114 local terms energy: -67.632141 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -1.825 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -111.905435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.905435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.905435 (E_RNA) where: Base-Base interactions energy: -54.045 where: short stacking energy: -47.024 Base-Backbone interact. energy: 1.565 local terms energy: -59.425848 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -118.563049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.563049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.563049 (E_RNA) where: Base-Base interactions energy: -50.727 where: short stacking energy: -31.798 Base-Backbone interact. energy: 0.424 local terms energy: -68.260331 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: 1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -382.211637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.211637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.211637 (E_RNA) where: Base-Base interactions energy: -262.123 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.584 local terms energy: -119.505161 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -34.466 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -334.598880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.598880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.598880 (E_RNA) where: Base-Base interactions energy: -218.357 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.161 local terms energy: -116.080990 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -328.177254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.177254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.177254 (E_RNA) where: Base-Base interactions energy: -230.077 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.178 local terms energy: -97.922155 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -15.155 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: 59 Temperature: 1.050000 Total energy: -215.274780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.274780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.274780 (E_RNA) where: Base-Base interactions energy: -118.840 where: short stacking energy: -75.453 Base-Backbone interact. energy: -0.110 local terms energy: -96.325065 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -210.891973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.891973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.891973 (E_RNA) where: Base-Base interactions energy: -116.807 where: short stacking energy: -65.149 Base-Backbone interact. energy: -1.740 local terms energy: -92.345587 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -214.527466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.527466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.527466 (E_RNA) where: Base-Base interactions energy: -121.650 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.532 local terms energy: -92.345147 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -197.580642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.580642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.580642 (E_RNA) where: Base-Base interactions energy: -107.972 where: short stacking energy: -54.641 Base-Backbone interact. energy: 1.377 local terms energy: -90.985009 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -17.203 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -115.299685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.299685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.299685 (E_RNA) where: Base-Base interactions energy: -48.574 where: short stacking energy: -36.776 Base-Backbone interact. energy: 0.342 local terms energy: -67.067469 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -118.339791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.339791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.339791 (E_RNA) where: Base-Base interactions energy: -50.147 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.096 local terms energy: -68.096423 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.064 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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -110.391593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.391593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.391593 (E_RNA) where: Base-Base interactions energy: -40.601 where: short stacking energy: -38.402 Base-Backbone interact. energy: 0.424 local terms energy: -70.214386 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -374.296550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.296550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.296550 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.430 local terms energy: -119.656535 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -32.035 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -328.852408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.852408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.852408 (E_RNA) where: Base-Base interactions energy: -222.764 where: short stacking energy: -105.083 Base-Backbone interact. energy: -0.810 local terms energy: -105.278392 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -344.751595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.751595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.751595 (E_RNA) where: Base-Base interactions energy: -244.018 where: short stacking energy: -97.990 Base-Backbone interact. energy: -1.244 local terms energy: -99.489892 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -219.886836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.886836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.886836 (E_RNA) where: Base-Base interactions energy: -124.380 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.317 local terms energy: -95.190524 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -15.532 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -208.949182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.949182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.949182 (E_RNA) where: Base-Base interactions energy: -115.287 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.071 local terms energy: -93.591964 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -196.455473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.455473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.455473 (E_RNA) where: Base-Base interactions energy: -111.594 where: short stacking energy: -61.226 Base-Backbone interact. energy: -0.219 local terms energy: -84.642659 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -11.587 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: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -187.617367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.617367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.617367 (E_RNA) where: Base-Base interactions energy: -105.202 where: short stacking energy: -55.540 Base-Backbone interact. energy: -0.911 local terms energy: -81.504733 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -8.928 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: 60 Temperature: 1.250000 Total energy: -143.446945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.446945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.446945 (E_RNA) where: Base-Base interactions energy: -74.374 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.640 local terms energy: -68.432329 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -137.430836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.430836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.430836 (E_RNA) where: Base-Base interactions energy: -56.030 where: short stacking energy: -47.984 Base-Backbone interact. energy: -0.217 local terms energy: -81.183438 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -9.425 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -118.659480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.659480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.659480 (E_RNA) where: Base-Base interactions energy: -60.521 where: short stacking energy: -37.602 Base-Backbone interact. energy: -0.240 local terms energy: -57.898612 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -381.149315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.149315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.149315 (E_RNA) where: Base-Base interactions energy: -255.397 where: short stacking energy: -108.750 Base-Backbone interact. energy: -0.001 local terms energy: -125.751559 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -34.290 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -347.322572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.322572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.322572 (E_RNA) where: Base-Base interactions energy: -237.336 where: short stacking energy: -105.608 Base-Backbone interact. energy: 0.002 local terms energy: -109.988042 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.811 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -331.407346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.407346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.407346 (E_RNA) where: Base-Base interactions energy: -216.794 where: short stacking energy: -102.971 Base-Backbone interact. energy: -0.616 local terms energy: -113.996783 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -27.816 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -244.058757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.058757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.058757 (E_RNA) where: Base-Base interactions energy: -139.198 where: short stacking energy: -83.963 Base-Backbone interact. energy: -0.038 local terms energy: -104.822753 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -212.309188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.309188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.309188 (E_RNA) where: Base-Base interactions energy: -114.646 where: short stacking energy: -73.156 Base-Backbone interact. energy: -0.790 local terms energy: -96.874042 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -200.362559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.362559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.362559 (E_RNA) where: Base-Base interactions energy: -113.440 where: short stacking energy: -55.631 Base-Backbone interact. energy: -0.502 local terms energy: -86.420383 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -17.723 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -192.042670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.042670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.042670 (E_RNA) where: Base-Base interactions energy: -117.635 where: short stacking energy: -61.792 Base-Backbone interact. energy: -0.705 local terms energy: -73.703053 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -2.482 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -115.138832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.138832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.138832 (E_RNA) where: Base-Base interactions energy: -44.119 where: short stacking energy: -37.341 Base-Backbone interact. energy: 0.507 local terms energy: -71.526148 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -135.642671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.642671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.642671 (E_RNA) where: Base-Base interactions energy: -74.442 where: short stacking energy: -40.193 Base-Backbone interact. energy: -0.117 local terms energy: -61.083996 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -112.982262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.982262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.982262 (E_RNA) where: Base-Base interactions energy: -50.302 where: short stacking energy: -45.989 Base-Backbone interact. energy: -0.166 local terms energy: -62.514709 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -383.613959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.613959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.613959 (E_RNA) where: Base-Base interactions energy: -266.907 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.171 local terms energy: -116.536542 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -336.528953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.528953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.528953 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.179 local terms energy: -111.282099 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -335.763247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.763247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.763247 (E_RNA) where: Base-Base interactions energy: -221.530 where: short stacking energy: -108.337 Base-Backbone interact. energy: -0.002 local terms energy: -114.230747 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -224.581342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.581342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.581342 (E_RNA) where: Base-Base interactions energy: -139.232 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.304 local terms energy: -85.045404 where: bonds (distance) C4'-P energy: -7.233 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -15.211 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -217.975636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.975636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.975636 (E_RNA) where: Base-Base interactions energy: -115.711 where: short stacking energy: -68.545 Base-Backbone interact. energy: -0.593 local terms energy: -101.670977 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -18.061 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -214.941093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.941093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.941093 (E_RNA) where: Base-Base interactions energy: -118.147 where: short stacking energy: -80.116 Base-Backbone interact. energy: -0.232 local terms energy: -96.562144 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -14.358 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -192.599231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.599231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.599231 (E_RNA) where: Base-Base interactions energy: -113.905 where: short stacking energy: -66.646 Base-Backbone interact. energy: -0.112 local terms energy: -78.582101 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -132.582315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.582315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.582315 (E_RNA) where: Base-Base interactions energy: -55.369 where: short stacking energy: -46.740 Base-Backbone interact. energy: 1.254 local terms energy: -78.467535 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -116.497474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.497474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.497474 (E_RNA) where: Base-Base interactions energy: -46.264 where: short stacking energy: -31.309 Base-Backbone interact. energy: -0.765 local terms energy: -69.468228 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -103.883891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.883891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.883891 (E_RNA) where: Base-Base interactions energy: -34.636 where: short stacking energy: -32.879 Base-Backbone interact. energy: 0.301 local terms energy: -69.549114 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -9.705 flat angles P-C4'-P energy: -15.446 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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -381.226872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.226872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.226872 (E_RNA) where: Base-Base interactions energy: -263.720 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.583 local terms energy: -116.923575 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -341.331847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.331847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.331847 (E_RNA) where: Base-Base interactions energy: -226.201 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.374 local terms energy: -114.757321 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -329.228688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.228688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.228688 (E_RNA) where: Base-Base interactions energy: -223.776 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.586 local terms energy: -104.866892 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -260.510155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.510155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.510155 (E_RNA) where: Base-Base interactions energy: -154.164 where: short stacking energy: -89.114 Base-Backbone interact. energy: -0.122 local terms energy: -106.224392 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -208.505739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.505739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.505739 (E_RNA) where: Base-Base interactions energy: -112.777 where: short stacking energy: -68.781 Base-Backbone interact. energy: -0.488 local terms energy: -95.240152 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -216.615397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.615397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.615397 (E_RNA) where: Base-Base interactions energy: -140.348 where: short stacking energy: -68.230 Base-Backbone interact. energy: -0.964 local terms energy: -75.302842 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -7.907 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: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -188.913261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.913261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.913261 (E_RNA) where: Base-Base interactions energy: -108.489 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.289 local terms energy: -80.135402 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -130.380028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.380028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.380028 (E_RNA) where: Base-Base interactions energy: -59.294 where: short stacking energy: -54.075 Base-Backbone interact. energy: -0.269 local terms energy: -70.816491 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -7.728 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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -130.043866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.043866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.043866 (E_RNA) where: Base-Base interactions energy: -58.232 where: short stacking energy: -35.630 Base-Backbone interact. energy: 0.489 local terms energy: -72.300951 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -111.410381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.410381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.410381 (E_RNA) where: Base-Base interactions energy: -34.244 where: short stacking energy: -34.091 Base-Backbone interact. energy: -0.201 local terms energy: -76.965283 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -0.825 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: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -376.215592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.215592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.215592 (E_RNA) where: Base-Base interactions energy: -257.925 where: short stacking energy: -107.902 Base-Backbone interact. energy: -0.201 local terms energy: -118.089365 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -348.246061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.246061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.246061 (E_RNA) where: Base-Base interactions energy: -245.387 where: short stacking energy: -107.029 Base-Backbone interact. energy: 0.318 local terms energy: -103.176919 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -30.345 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: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -336.070444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.070444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.070444 (E_RNA) where: Base-Base interactions energy: -219.635 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.741 local terms energy: -115.694619 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -232.411206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.411206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.411206 (E_RNA) where: Base-Base interactions energy: -140.924 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.365 local terms energy: -91.122598 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -14.160 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -237.156619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.156619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.156619 (E_RNA) where: Base-Base interactions energy: -146.982 where: short stacking energy: -73.246 Base-Backbone interact. energy: 1.027 local terms energy: -91.201280 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -12.700 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -182.824420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.824420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.824420 (E_RNA) where: Base-Base interactions energy: -107.610 where: short stacking energy: -62.737 Base-Backbone interact. energy: 0.417 local terms energy: -75.631118 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -174.780193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.780193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.780193 (E_RNA) where: Base-Base interactions energy: -103.747 where: short stacking energy: -58.240 Base-Backbone interact. energy: 2.268 local terms energy: -73.300951 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -10.449 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -124.704004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.704004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.704004 (E_RNA) where: Base-Base interactions energy: -56.903 where: short stacking energy: -46.708 Base-Backbone interact. energy: -0.131 local terms energy: -67.669528 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -118.017352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.017352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.017352 (E_RNA) where: Base-Base interactions energy: -57.908 where: short stacking energy: -47.272 Base-Backbone interact. energy: 0.151 local terms energy: -60.260350 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -2.352 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -94.942542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.942542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.942542 (E_RNA) where: Base-Base interactions energy: -36.683 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.281 local terms energy: -57.979372 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: 1.268 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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -391.176759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.176759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.176759 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.001 local terms energy: -124.463985 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -343.282961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.282961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.282961 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -103.623 Base-Backbone interact. energy: -1.280 local terms energy: -102.341662 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -318.614656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.614656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.614656 (E_RNA) where: Base-Base interactions energy: -204.671 where: short stacking energy: -96.508 Base-Backbone interact. energy: -0.008 local terms energy: -113.936354 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -15.642 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -241.031247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.031247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.031247 (E_RNA) where: Base-Base interactions energy: -149.524 where: short stacking energy: -73.797 Base-Backbone interact. energy: 0.565 local terms energy: -92.072178 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -230.769392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.769392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.769392 (E_RNA) where: Base-Base interactions energy: -149.586 where: short stacking energy: -76.761 Base-Backbone interact. energy: 4.407 local terms energy: -85.590254 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -186.796714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.796714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.796714 (E_RNA) where: Base-Base interactions energy: -107.763 where: short stacking energy: -59.169 Base-Backbone interact. energy: -0.292 local terms energy: -78.741946 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -150.699452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.699452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.699452 (E_RNA) where: Base-Base interactions energy: -77.302 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.243 local terms energy: -73.154543 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -4.506 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -136.657236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.657236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.657236 (E_RNA) where: Base-Base interactions energy: -64.496 where: short stacking energy: -43.713 Base-Backbone interact. energy: 0.341 local terms energy: -72.501393 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -6.563 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: 65 Temperature: 1.300000 Total energy: -116.311704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.311704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.311704 (E_RNA) where: Base-Base interactions energy: -50.996 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.259 local terms energy: -65.057260 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -113.972541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.972541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.972541 (E_RNA) where: Base-Base interactions energy: -56.709 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.212 local terms energy: -57.051795 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -382.681179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.681179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.681179 (E_RNA) where: Base-Base interactions energy: -273.025 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.799 local terms energy: -108.857984 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -349.401547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.401547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.401547 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -95.648 Base-Backbone interact. energy: -1.076 local terms energy: -109.519904 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -325.749113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.749113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.749113 (E_RNA) where: Base-Base interactions energy: -210.103 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.777 local terms energy: -114.868620 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -211.492709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.492709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.492709 (E_RNA) where: Base-Base interactions energy: -119.014 where: short stacking energy: -69.466 Base-Backbone interact. energy: 1.130 local terms energy: -93.608648 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -191.373097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.373097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.373097 (E_RNA) where: Base-Base interactions energy: -96.441 where: short stacking energy: -58.297 Base-Backbone interact. energy: -1.084 local terms energy: -93.847869 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -189.961872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.961872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.961872 (E_RNA) where: Base-Base interactions energy: -110.898 where: short stacking energy: -67.787 Base-Backbone interact. energy: -0.513 local terms energy: -78.551492 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -159.401247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.401247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.401247 (E_RNA) where: Base-Base interactions energy: -88.874 where: short stacking energy: -44.639 Base-Backbone interact. energy: -0.003 local terms energy: -70.523707 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -132.748780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.748780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.748780 (E_RNA) where: Base-Base interactions energy: -55.494 where: short stacking energy: -43.949 Base-Backbone interact. energy: -0.564 local terms energy: -76.691087 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -111.401606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.401606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.401606 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -39.668 Base-Backbone interact. energy: -0.358 local terms energy: -66.040991 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -116.428978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.428978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.428978 (E_RNA) where: Base-Base interactions energy: -39.151 where: short stacking energy: -38.740 Base-Backbone interact. energy: 1.131 local terms energy: -78.408644 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -397.568045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.568045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.568045 (E_RNA) where: Base-Base interactions energy: -275.634 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.192 local terms energy: -121.742363 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -329.663113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.663113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.663113 (E_RNA) where: Base-Base interactions energy: -215.346 where: short stacking energy: -101.712 Base-Backbone interact. energy: -0.595 local terms energy: -113.722715 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -27.977 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -344.997887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.997887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.997887 (E_RNA) where: Base-Base interactions energy: -232.624 where: short stacking energy: -99.671 Base-Backbone interact. energy: -2.705 local terms energy: -109.669504 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -224.211179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.211179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.211179 (E_RNA) where: Base-Base interactions energy: -126.365 where: short stacking energy: -83.861 Base-Backbone interact. energy: -0.346 local terms energy: -97.500136 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -213.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.379905 (E_RNA) where: Base-Base interactions energy: -117.995 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.062 local terms energy: -95.323163 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -188.726647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.726647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.726647 (E_RNA) where: Base-Base interactions energy: -119.249 where: short stacking energy: -75.938 Base-Backbone interact. energy: -0.269 local terms energy: -69.208453 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -11.680 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -212.664392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.664392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.664392 (E_RNA) where: Base-Base interactions energy: -133.254 where: short stacking energy: -57.454 Base-Backbone interact. energy: -0.363 local terms energy: -79.047566 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -5.193 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -136.912094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.912094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.912094 (E_RNA) where: Base-Base interactions energy: -66.885 where: short stacking energy: -58.511 Base-Backbone interact. energy: 0.012 local terms energy: -70.038702 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -4.784 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: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -109.829298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.829298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.829298 (E_RNA) where: Base-Base interactions energy: -50.438 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.028 local terms energy: -59.363221 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -2.281 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -112.345654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.345654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.345654 (E_RNA) where: Base-Base interactions energy: -40.358 where: short stacking energy: -36.025 Base-Backbone interact. energy: -0.241 local terms energy: -71.746694 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -397.792651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.792651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.792651 (E_RNA) where: Base-Base interactions energy: -272.253 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.266 local terms energy: -125.273631 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -336.906110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.906110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.906110 (E_RNA) where: Base-Base interactions energy: -225.385 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.707 local terms energy: -110.815025 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -30.840 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -351.424016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.424016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.424016 (E_RNA) where: Base-Base interactions energy: -251.530 where: short stacking energy: -103.795 Base-Backbone interact. energy: -1.543 local terms energy: -98.350711 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -226.082415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.082415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.082415 (E_RNA) where: Base-Base interactions energy: -128.272 where: short stacking energy: -76.782 Base-Backbone interact. energy: -0.396 local terms energy: -97.414498 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -216.306017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.306017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.306017 (E_RNA) where: Base-Base interactions energy: -133.917 where: short stacking energy: -64.333 Base-Backbone interact. energy: 2.285 local terms energy: -84.674186 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -180.545084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.545084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.545084 (E_RNA) where: Base-Base interactions energy: -94.507 where: short stacking energy: -50.908 Base-Backbone interact. energy: -0.426 local terms energy: -85.612372 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -7.727 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -216.723396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.723396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.723396 (E_RNA) where: Base-Base interactions energy: -139.020 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.697 local terms energy: -77.007162 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -119.279461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.279461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.279461 (E_RNA) where: Base-Base interactions energy: -47.176 where: short stacking energy: -37.031 Base-Backbone interact. energy: -1.528 local terms energy: -70.576204 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -111.710926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.710926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.710926 (E_RNA) where: Base-Base interactions energy: -42.842 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.365 local terms energy: -68.504908 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -5.392 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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -134.351368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.351368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.351368 (E_RNA) where: Base-Base interactions energy: -75.431 where: short stacking energy: -43.395 Base-Backbone interact. energy: -0.087 local terms energy: -58.833910 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -388.156344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.156344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.156344 (E_RNA) where: Base-Base interactions energy: -269.175 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.045 local terms energy: -118.936986 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -33.624 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -352.116995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.116995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.116995 (E_RNA) where: Base-Base interactions energy: -231.388 where: short stacking energy: -107.701 Base-Backbone interact. energy: -1.384 local terms energy: -119.344996 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -336.581705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.581705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.581705 (E_RNA) where: Base-Base interactions energy: -223.222 where: short stacking energy: -98.583 Base-Backbone interact. energy: -0.359 local terms energy: -113.000138 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -15.454 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -249.198649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.198649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.198649 (E_RNA) where: Base-Base interactions energy: -147.046 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.418 local terms energy: -101.734328 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -10.287 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: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -199.297708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.297708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.297708 (E_RNA) where: Base-Base interactions energy: -125.027 where: short stacking energy: -61.532 Base-Backbone interact. energy: 0.467 local terms energy: -74.737990 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -205.828968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.828968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.828968 (E_RNA) where: Base-Base interactions energy: -126.401 where: short stacking energy: -72.529 Base-Backbone interact. energy: -0.190 local terms energy: -79.237509 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -147.264537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.264537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.264537 (E_RNA) where: Base-Base interactions energy: -66.983 where: short stacking energy: -33.450 Base-Backbone interact. energy: -1.026 local terms energy: -79.255659 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -6.029 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -132.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.061151 (E_RNA) where: Base-Base interactions energy: -51.783 where: short stacking energy: -48.525 Base-Backbone interact. energy: -0.866 local terms energy: -79.412306 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -132.663446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.663446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.663446 (E_RNA) where: Base-Base interactions energy: -48.372 where: short stacking energy: -48.472 Base-Backbone interact. energy: -0.005 local terms energy: -84.287008 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -123.512166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.512166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.512166 (E_RNA) where: Base-Base interactions energy: -49.090 where: short stacking energy: -39.292 Base-Backbone interact. energy: 1.883 local terms energy: -76.304693 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -4.920 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: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -388.086533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.086533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.086533 (E_RNA) where: Base-Base interactions energy: -267.709 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.726 local terms energy: -119.651787 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -333.137572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.137572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.137572 (E_RNA) where: Base-Base interactions energy: -222.913 where: short stacking energy: -101.255 Base-Backbone interact. energy: -0.019 local terms energy: -110.205871 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -336.692210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.692210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.692210 (E_RNA) where: Base-Base interactions energy: -225.998 where: short stacking energy: -91.844 Base-Backbone interact. energy: -1.120 local terms energy: -109.574806 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -258.828370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.828370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.828370 (E_RNA) where: Base-Base interactions energy: -160.570 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.577 local terms energy: -97.681581 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -21.888 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: 70 Temperature: 1.100000 Total energy: -224.021410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.021410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.021410 (E_RNA) where: Base-Base interactions energy: -134.720 where: short stacking energy: -69.262 Base-Backbone interact. energy: -0.564 local terms energy: -88.737050 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -228.537099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.537099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.537099 (E_RNA) where: Base-Base interactions energy: -137.896 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.141 local terms energy: -90.500255 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -152.039643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.039643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.039643 (E_RNA) where: Base-Base interactions energy: -65.014 where: short stacking energy: -54.146 Base-Backbone interact. energy: -0.087 local terms energy: -86.938111 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -112.228424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.228424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.228424 (E_RNA) where: Base-Base interactions energy: -45.525 where: short stacking energy: -44.562 Base-Backbone interact. energy: -0.242 local terms energy: -66.460678 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -113.362236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.362236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.362236 (E_RNA) where: Base-Base interactions energy: -44.665 where: short stacking energy: -37.159 Base-Backbone interact. energy: -0.296 local terms energy: -68.400452 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -112.447984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.447984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.447984 (E_RNA) where: Base-Base interactions energy: -35.619 where: short stacking energy: -34.951 Base-Backbone interact. energy: -0.065 local terms energy: -76.764934 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -10.611 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: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -386.755269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.755269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.755269 (E_RNA) where: Base-Base interactions energy: -261.883 where: short stacking energy: -110.815 Base-Backbone interact. energy: -1.246 local terms energy: -123.626497 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -341.768992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.768992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.768992 (E_RNA) where: Base-Base interactions energy: -236.365 where: short stacking energy: -105.827 Base-Backbone interact. energy: -0.731 local terms energy: -104.673073 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -327.438819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.438819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.438819 (E_RNA) where: Base-Base interactions energy: -220.309 where: short stacking energy: -101.550 Base-Backbone interact. energy: -1.238 local terms energy: -105.892696 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -280.053389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.053389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.053389 (E_RNA) where: Base-Base interactions energy: -172.699 where: short stacking energy: -86.294 Base-Backbone interact. energy: -0.938 local terms energy: -106.416024 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -25.540 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: 71 Temperature: 1.100000 Total energy: -224.383198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.383198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.383198 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -69.459 Base-Backbone interact. energy: -0.334 local terms energy: -80.170351 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -200.502946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.502946 (E_RNA) where: Base-Base interactions energy: -114.823 where: short stacking energy: -49.105 Base-Backbone interact. energy: -0.222 local terms energy: -85.458014 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -153.008017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.008017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.008017 (E_RNA) where: Base-Base interactions energy: -74.849 where: short stacking energy: -47.070 Base-Backbone interact. energy: -0.985 local terms energy: -77.173996 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -131.005289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.005289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.005289 (E_RNA) where: Base-Base interactions energy: -62.173 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.405 local terms energy: -68.427755 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -5.041 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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -126.408638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.408638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.408638 (E_RNA) where: Base-Base interactions energy: -59.448 where: short stacking energy: -50.672 Base-Backbone interact. energy: 0.783 local terms energy: -67.744070 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -9.635 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -11.375 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -121.337430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.337430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.337430 (E_RNA) where: Base-Base interactions energy: -53.505 where: short stacking energy: -51.498 Base-Backbone interact. energy: -0.328 local terms energy: -67.504216 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -11.219 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: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -385.209129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.209129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.209129 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.166 local terms energy: -114.515037 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -350.656797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.656797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.656797 (E_RNA) where: Base-Base interactions energy: -243.467 where: short stacking energy: -99.348 Base-Backbone interact. energy: 1.135 local terms energy: -108.325591 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -14.659 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -328.515710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.515710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.515710 (E_RNA) where: Base-Base interactions energy: -225.166 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.608 local terms energy: -102.741255 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -30.253 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -293.394325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.394325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.394325 (E_RNA) where: Base-Base interactions energy: -189.819 where: short stacking energy: -88.208 Base-Backbone interact. energy: -1.039 local terms energy: -102.536864 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.579 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -219.325944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.325944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.325944 (E_RNA) where: Base-Base interactions energy: -130.173 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.165 local terms energy: -88.988155 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -13.062 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -201.270793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.270793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.270793 (E_RNA) where: Base-Base interactions energy: -112.499 where: short stacking energy: -63.065 Base-Backbone interact. energy: -1.578 local terms energy: -87.193614 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -131.505820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.505820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.505820 (E_RNA) where: Base-Base interactions energy: -57.600 where: short stacking energy: -45.351 Base-Backbone interact. energy: -0.828 local terms energy: -73.078297 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -126.237717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.237717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.237717 (E_RNA) where: Base-Base interactions energy: -45.806 where: short stacking energy: -41.760 Base-Backbone interact. energy: -0.036 local terms energy: -80.395636 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -117.412486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.412486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.412486 (E_RNA) where: Base-Base interactions energy: -46.625 where: short stacking energy: -38.290 Base-Backbone interact. energy: -0.248 local terms energy: -70.539781 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -1.649 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -130.722620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.722620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.722620 (E_RNA) where: Base-Base interactions energy: -53.240 where: short stacking energy: -42.642 Base-Backbone interact. energy: -0.387 local terms energy: -77.095880 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -381.017113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017113 (E_RNA) where: Base-Base interactions energy: -262.118 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.635 local terms energy: -118.264512 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -351.949643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.949643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.949643 (E_RNA) where: Base-Base interactions energy: -241.822 where: short stacking energy: -98.793 Base-Backbone interact. energy: -0.669 local terms energy: -109.458567 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -27.233 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: 73 Temperature: 1.000000 Total energy: -336.598074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.598074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.598074 (E_RNA) where: Base-Base interactions energy: -221.169 where: short stacking energy: -103.759 Base-Backbone interact. energy: -0.726 local terms energy: -114.703025 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -287.151162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.151162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.151162 (E_RNA) where: Base-Base interactions energy: -185.874 where: short stacking energy: -88.084 Base-Backbone interact. energy: -0.688 local terms energy: -100.589715 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -204.726514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.726514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.726514 (E_RNA) where: Base-Base interactions energy: -117.649 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.025 local terms energy: -87.051828 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -12.746 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -213.625598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.625598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.625598 (E_RNA) where: Base-Base interactions energy: -124.066 where: short stacking energy: -63.838 Base-Backbone interact. energy: -0.450 local terms energy: -89.109557 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -140.555033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.555033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.555033 (E_RNA) where: Base-Base interactions energy: -55.916 where: short stacking energy: -51.073 Base-Backbone interact. energy: -0.979 local terms energy: -83.660368 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -13.719 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -121.947958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.947958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.947958 (E_RNA) where: Base-Base interactions energy: -58.012 where: short stacking energy: -52.096 Base-Backbone interact. energy: -0.165 local terms energy: -63.771074 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -12.003 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -124.584270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.584270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.584270 (E_RNA) where: Base-Base interactions energy: -47.430 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.017 local terms energy: -77.137687 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -119.813659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.813659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.813659 (E_RNA) where: Base-Base interactions energy: -48.515 where: short stacking energy: -37.280 Base-Backbone interact. energy: -1.061 local terms energy: -70.237208 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: 6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -349.584322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.584322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.584322 (E_RNA) where: Base-Base interactions energy: -233.833 where: short stacking energy: -102.266 Base-Backbone interact. energy: 0.015 local terms energy: -115.766918 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -381.671459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.671459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.671459 (E_RNA) where: Base-Base interactions energy: -258.066 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.014 local terms energy: -123.590990 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -298.603264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.603264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.603264 (E_RNA) where: Base-Base interactions energy: -196.255 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.629 local terms energy: -101.719491 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -16.947 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -309.173182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.173182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.173182 (E_RNA) where: Base-Base interactions energy: -215.046 where: short stacking energy: -92.738 Base-Backbone interact. energy: 4.016 local terms energy: -98.143084 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -212.151372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.151372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.151372 (E_RNA) where: Base-Base interactions energy: -109.723 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.253 local terms energy: -102.175557 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -186.690842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.690842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.690842 (E_RNA) where: Base-Base interactions energy: -101.250 where: short stacking energy: -54.879 Base-Backbone interact. energy: -0.633 local terms energy: -84.808079 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -142.458548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.458548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.458548 (E_RNA) where: Base-Base interactions energy: -73.502 where: short stacking energy: -56.205 Base-Backbone interact. energy: -0.431 local terms energy: -68.525488 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -121.861078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.861078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.861078 (E_RNA) where: Base-Base interactions energy: -44.426 where: short stacking energy: -35.584 Base-Backbone interact. energy: -0.195 local terms energy: -77.239849 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -11.987 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -112.568520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.568520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.568520 (E_RNA) where: Base-Base interactions energy: -34.796 where: short stacking energy: -30.157 Base-Backbone interact. energy: -1.014 local terms energy: -76.759253 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -99.154186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.154186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.154186 (E_RNA) where: Base-Base interactions energy: -37.538 where: short stacking energy: -36.314 Base-Backbone interact. energy: -0.338 local terms energy: -61.278108 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -2.960 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -342.933407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.933407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.933407 (E_RNA) where: Base-Base interactions energy: -232.698 where: short stacking energy: -89.562 Base-Backbone interact. energy: -1.059 local terms energy: -109.176354 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -11.203 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -368.802488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.802488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.802488 (E_RNA) where: Base-Base interactions energy: -252.375 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.784 local terms energy: -115.644124 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -302.323628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.323628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.323628 (E_RNA) where: Base-Base interactions energy: -196.415 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.002 local terms energy: -105.906862 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -310.054171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.054171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.054171 (E_RNA) where: Base-Base interactions energy: -209.296 where: short stacking energy: -87.093 Base-Backbone interact. energy: -0.220 local terms energy: -100.538264 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -212.883985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.883985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.883985 (E_RNA) where: Base-Base interactions energy: -113.246 where: short stacking energy: -71.418 Base-Backbone interact. energy: -0.224 local terms energy: -99.414452 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -189.856613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.856613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.856613 (E_RNA) where: Base-Base interactions energy: -112.316 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.244 local terms energy: -77.295801 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -140.956678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.956678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.956678 (E_RNA) where: Base-Base interactions energy: -68.227 where: short stacking energy: -61.715 Base-Backbone interact. energy: -1.422 local terms energy: -71.307749 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -3.985 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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -137.145166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.145166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.145166 (E_RNA) where: Base-Base interactions energy: -60.290 where: short stacking energy: -40.838 Base-Backbone interact. energy: -0.227 local terms energy: -76.627245 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -107.818142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.818142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.818142 (E_RNA) where: Base-Base interactions energy: -41.001 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.363 local terms energy: -66.454584 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -121.196340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.196340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.196340 (E_RNA) where: Base-Base interactions energy: -47.466 where: short stacking energy: -47.466 Base-Backbone interact. energy: -0.092 local terms energy: -73.638618 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -8.464 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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -375.588000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.588000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.588000 (E_RNA) where: Base-Base interactions energy: -261.545 where: short stacking energy: -112.612 Base-Backbone interact. energy: -0.021 local terms energy: -114.021346 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -357.613938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.613938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.613938 (E_RNA) where: Base-Base interactions energy: -249.825 where: short stacking energy: -105.426 Base-Backbone interact. energy: -0.182 local terms energy: -107.607428 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -336.923539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.923539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.923539 (E_RNA) where: Base-Base interactions energy: -220.169 where: short stacking energy: -102.585 Base-Backbone interact. energy: -0.070 local terms energy: -116.684976 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -31.003 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -292.275497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.275497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.275497 (E_RNA) where: Base-Base interactions energy: -193.327 where: short stacking energy: -79.826 Base-Backbone interact. energy: -1.433 local terms energy: -97.515450 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -21.092 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -214.519802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.519802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.519802 (E_RNA) where: Base-Base interactions energy: -123.925 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.233 local terms energy: -90.362243 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -193.069934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.069934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.069934 (E_RNA) where: Base-Base interactions energy: -110.390 where: short stacking energy: -63.183 Base-Backbone interact. energy: -3.066 local terms energy: -79.614030 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -137.617235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.617235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.617235 (E_RNA) where: Base-Base interactions energy: -69.708 where: short stacking energy: -42.085 Base-Backbone interact. energy: 7.703 local terms energy: -75.612373 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -10.486 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -117.417050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.417050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.417050 (E_RNA) where: Base-Base interactions energy: -45.600 where: short stacking energy: -41.699 Base-Backbone interact. energy: 0.101 local terms energy: -71.918297 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -4.048 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: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -128.979400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.979400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.979400 (E_RNA) where: Base-Base interactions energy: -52.483 where: short stacking energy: -47.906 Base-Backbone interact. energy: -0.113 local terms energy: -76.383614 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -2.134 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -111.170902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.170902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.170902 (E_RNA) where: Base-Base interactions energy: -39.499 where: short stacking energy: -33.828 Base-Backbone interact. energy: 0.816 local terms energy: -72.487943 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: 2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -383.985347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.985347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.985347 (E_RNA) where: Base-Base interactions energy: -264.794 where: short stacking energy: -117.736 Base-Backbone interact. energy: -0.006 local terms energy: -119.184980 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -348.194887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.194887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.194887 (E_RNA) where: Base-Base interactions energy: -241.843 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.072 local terms energy: -106.279413 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -331.695173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.695173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.695173 (E_RNA) where: Base-Base interactions energy: -213.860 where: short stacking energy: -97.836 Base-Backbone interact. energy: -0.693 local terms energy: -117.141757 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -297.808447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.808447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.808447 (E_RNA) where: Base-Base interactions energy: -184.403 where: short stacking energy: -90.753 Base-Backbone interact. energy: -1.082 local terms energy: -112.323691 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -209.019164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.019164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.019164 (E_RNA) where: Base-Base interactions energy: -124.040 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.563 local terms energy: -84.416540 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -225.660906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.660906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.660906 (E_RNA) where: Base-Base interactions energy: -127.802 where: short stacking energy: -70.498 Base-Backbone interact. energy: -1.041 local terms energy: -96.818179 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -10.405 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -132.508634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.508634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.508634 (E_RNA) where: Base-Base interactions energy: -67.946 where: short stacking energy: -41.151 Base-Backbone interact. energy: -0.291 local terms energy: -64.271804 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -126.023213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.023213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.023213 (E_RNA) where: Base-Base interactions energy: -54.367 where: short stacking energy: -49.138 Base-Backbone interact. energy: -0.136 local terms energy: -71.520291 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -119.007477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.007477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.007477 (E_RNA) where: Base-Base interactions energy: -45.535 where: short stacking energy: -35.405 Base-Backbone interact. energy: 1.625 local terms energy: -75.096819 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -12.910 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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -108.945938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.945938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.945938 (E_RNA) where: Base-Base interactions energy: -38.404 where: short stacking energy: -38.404 Base-Backbone interact. energy: -0.056 local terms energy: -70.485577 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -379.686190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.686190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.686190 (E_RNA) where: Base-Base interactions energy: -264.048 where: short stacking energy: -107.973 Base-Backbone interact. energy: 0.382 local terms energy: -116.020655 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -342.452682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.452682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.452682 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -100.672 Base-Backbone interact. energy: -1.070 local terms energy: -96.206262 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -4.061 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -300.841789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.841789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.841789 (E_RNA) where: Base-Base interactions energy: -195.250 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.170 local terms energy: -105.420848 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -324.875133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.875133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.875133 (E_RNA) where: Base-Base interactions energy: -214.531 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.014 local terms energy: -110.329764 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -32.861 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: 78 Temperature: 1.100000 Total energy: -237.944115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.944115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.944115 (E_RNA) where: Base-Base interactions energy: -154.477 where: short stacking energy: -87.462 Base-Backbone interact. energy: 0.038 local terms energy: -83.505200 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -21.615 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -213.666065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.666065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.666065 (E_RNA) where: Base-Base interactions energy: -125.813 where: short stacking energy: -69.997 Base-Backbone interact. energy: -0.179 local terms energy: -87.674540 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -16.886 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -154.937537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.937537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.937537 (E_RNA) where: Base-Base interactions energy: -71.297 where: short stacking energy: -57.821 Base-Backbone interact. energy: 0.523 local terms energy: -84.163839 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -123.760552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.760552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.760552 (E_RNA) where: Base-Base interactions energy: -60.518 where: short stacking energy: -27.141 Base-Backbone interact. energy: -1.134 local terms energy: -62.109159 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -13.092 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -128.194417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.194417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.194417 (E_RNA) where: Base-Base interactions energy: -50.158 where: short stacking energy: -50.858 Base-Backbone interact. energy: 0.526 local terms energy: -78.562857 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -121.677421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.677421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.677421 (E_RNA) where: Base-Base interactions energy: -51.872 where: short stacking energy: -45.488 Base-Backbone interact. energy: -0.066 local terms energy: -69.739196 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -4.798 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -379.356692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.356692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.356692 (E_RNA) where: Base-Base interactions energy: -260.222 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.046 local terms energy: -119.088242 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -337.671232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.671232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.671232 (E_RNA) where: Base-Base interactions energy: -234.832 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.014 local terms energy: -102.825045 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -10.574 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: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -296.246042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.246042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.246042 (E_RNA) where: Base-Base interactions energy: -191.300 where: short stacking energy: -100.161 Base-Backbone interact. energy: -0.024 local terms energy: -104.922124 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -333.044512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.044512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.044512 (E_RNA) where: Base-Base interactions energy: -223.583 where: short stacking energy: -106.074 Base-Backbone interact. energy: -0.015 local terms energy: -109.446223 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -269.356358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.356358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.356358 (E_RNA) where: Base-Base interactions energy: -176.774 where: short stacking energy: -83.928 Base-Backbone interact. energy: -2.168 local terms energy: -90.414253 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -22.731 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -198.644248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.644248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.644248 (E_RNA) where: Base-Base interactions energy: -105.547 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.160 local terms energy: -92.937201 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -15.363 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -144.410021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.410021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.410021 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.214 local terms energy: -86.808765 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -18.636 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: 79 Temperature: 1.250000 Total energy: -130.277095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.277095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.277095 (E_RNA) where: Base-Base interactions energy: -56.812 where: short stacking energy: -54.950 Base-Backbone interact. energy: 0.018 local terms energy: -73.483521 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -136.520524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.520524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.520524 (E_RNA) where: Base-Base interactions energy: -66.494 where: short stacking energy: -41.782 Base-Backbone interact. energy: -0.474 local terms energy: -69.552337 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -98.874360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.874360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.874360 (E_RNA) where: Base-Base interactions energy: -35.858 where: short stacking energy: -33.190 Base-Backbone interact. energy: 0.444 local terms energy: -63.460437 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -379.255836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.255836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.255836 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -103.121 Base-Backbone interact. energy: -1.391 local terms energy: -118.244094 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -355.506250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.506250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.506250 (E_RNA) where: Base-Base interactions energy: -247.483 where: short stacking energy: -99.651 Base-Backbone interact. energy: 0.844 local terms energy: -108.866678 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -339.895326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.895326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.895326 (E_RNA) where: Base-Base interactions energy: -224.856 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.130 local terms energy: -114.909531 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -298.123715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.123715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.123715 (E_RNA) where: Base-Base interactions energy: -190.562 where: short stacking energy: -99.161 Base-Backbone interact. energy: -0.003 local terms energy: -107.559189 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -261.730519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.730519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.730519 (E_RNA) where: Base-Base interactions energy: -166.951 where: short stacking energy: -77.174 Base-Backbone interact. energy: 0.816 local terms energy: -95.595969 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -191.108339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.108339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.108339 (E_RNA) where: Base-Base interactions energy: -111.978 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.527 local terms energy: -78.603248 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -12.993 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -154.267765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.267765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.267765 (E_RNA) where: Base-Base interactions energy: -74.442 where: short stacking energy: -63.686 Base-Backbone interact. energy: -0.625 local terms energy: -79.200780 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -12.066 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: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -138.032712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.032712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.032712 (E_RNA) where: Base-Base interactions energy: -70.933 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.159 local terms energy: -66.941408 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -142.783489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.783489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.783489 (E_RNA) where: Base-Base interactions energy: -78.851 where: short stacking energy: -60.097 Base-Backbone interact. energy: -0.759 local terms energy: -63.172987 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -101.910912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.910912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.910912 (E_RNA) where: Base-Base interactions energy: -45.680 where: short stacking energy: -29.914 Base-Backbone interact. energy: 3.525 local terms energy: -59.756184 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: 2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -380.119496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.119496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.119496 (E_RNA) where: Base-Base interactions energy: -262.337 where: short stacking energy: -121.142 Base-Backbone interact. energy: 0.330 local terms energy: -118.113093 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -331.430686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.430686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.430686 (E_RNA) where: Base-Base interactions energy: -223.645 where: short stacking energy: -103.685 Base-Backbone interact. energy: 0.328 local terms energy: -108.114232 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -337.161069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.161069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.161069 (E_RNA) where: Base-Base interactions energy: -232.998 where: short stacking energy: -95.591 Base-Backbone interact. energy: 3.562 local terms energy: -107.725008 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -288.926016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.926016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.926016 (E_RNA) where: Base-Base interactions energy: -183.656 where: short stacking energy: -87.818 Base-Backbone interact. energy: -0.580 local terms energy: -104.689607 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -27.676 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -255.778757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.778757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.778757 (E_RNA) where: Base-Base interactions energy: -171.512 where: short stacking energy: -77.687 Base-Backbone interact. energy: -1.002 local terms energy: -83.263990 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -200.551938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.551938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551938 (E_RNA) where: Base-Base interactions energy: -114.529 where: short stacking energy: -69.867 Base-Backbone interact. energy: 0.230 local terms energy: -86.253116 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -15.803 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: 81 Temperature: 1.200000 Total energy: -123.262571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.262571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.262571 (E_RNA) where: Base-Base interactions energy: -48.653 where: short stacking energy: -44.179 Base-Backbone interact. energy: -1.013 local terms energy: -73.596248 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -195.677005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.677005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.677005 (E_RNA) where: Base-Base interactions energy: -135.847 where: short stacking energy: -58.155 Base-Backbone interact. energy: 1.930 local terms energy: -61.760117 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -163.779225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.779225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.779225 (E_RNA) where: Base-Base interactions energy: -92.010 where: short stacking energy: -58.995 Base-Backbone interact. energy: 1.980 local terms energy: -73.749706 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -110.721123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.721123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.721123 (E_RNA) where: Base-Base interactions energy: -55.183 where: short stacking energy: -39.948 Base-Backbone interact. energy: -0.288 local terms energy: -55.250139 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -2.286 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -383.960178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.960178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.960178 (E_RNA) where: Base-Base interactions energy: -264.911 where: short stacking energy: -117.878 Base-Backbone interact. energy: -0.003 local terms energy: -119.046218 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -34.862 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -335.513000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.513000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.513000 (E_RNA) where: Base-Base interactions energy: -220.826 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.001 local terms energy: -114.686249 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -30.288 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -330.786290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.786290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.786290 (E_RNA) where: Base-Base interactions energy: -225.077 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.317 local terms energy: -105.392630 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.435 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -300.852071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.852071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.852071 (E_RNA) where: Base-Base interactions energy: -195.722 where: short stacking energy: -95.965 Base-Backbone interact. energy: -0.222 local terms energy: -104.908512 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.320 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: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -223.217718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.217718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.217718 (E_RNA) where: Base-Base interactions energy: -144.221 where: short stacking energy: -62.901 Base-Backbone interact. energy: -0.356 local terms energy: -78.640493 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -4.271 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -194.308082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.308082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.308082 (E_RNA) where: Base-Base interactions energy: -114.242 where: short stacking energy: -70.523 Base-Backbone interact. energy: 0.352 local terms energy: -80.418169 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -13.813 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -217.238134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.238134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.238134 (E_RNA) where: Base-Base interactions energy: -123.855 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.322 local terms energy: -93.061168 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -115.778663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.778663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.778663 (E_RNA) where: Base-Base interactions energy: -50.111 where: short stacking energy: -50.111 Base-Backbone interact. energy: 0.245 local terms energy: -65.912670 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -185.280008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.280008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.280008 (E_RNA) where: Base-Base interactions energy: -117.170 where: short stacking energy: -62.616 Base-Backbone interact. energy: 0.056 local terms energy: -68.165439 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -105.712822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.712822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.712822 (E_RNA) where: Base-Base interactions energy: -33.605 where: short stacking energy: -26.395 Base-Backbone interact. energy: -1.120 local terms energy: -70.987259 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -384.139916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.139916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.139916 (E_RNA) where: Base-Base interactions energy: -263.512 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.419 local terms energy: -120.208443 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -352.530278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.530278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.530278 (E_RNA) where: Base-Base interactions energy: -239.614 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.905 local terms energy: -112.011113 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -18.188 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -330.836305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.836305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.836305 (E_RNA) where: Base-Base interactions energy: -222.499 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.004 local terms energy: -108.333722 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -30.186 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -294.122780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.122780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.122780 (E_RNA) where: Base-Base interactions energy: -192.744 where: short stacking energy: -96.604 Base-Backbone interact. energy: -1.170 local terms energy: -100.208823 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -207.303445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.303445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.303445 (E_RNA) where: Base-Base interactions energy: -131.253 where: short stacking energy: -64.188 Base-Backbone interact. energy: 0.530 local terms energy: -76.580446 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -239.072265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.072265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.072265 (E_RNA) where: Base-Base interactions energy: -143.101 where: short stacking energy: -79.994 Base-Backbone interact. energy: -0.064 local terms energy: -95.907343 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -23.307 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -193.653919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.653919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.653919 (E_RNA) where: Base-Base interactions energy: -112.056 where: short stacking energy: -66.924 Base-Backbone interact. energy: -0.094 local terms energy: -81.503570 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -182.751936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.751936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.751936 (E_RNA) where: Base-Base interactions energy: -101.986 where: short stacking energy: -49.741 Base-Backbone interact. energy: -0.657 local terms energy: -80.108747 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -6.075 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -120.650528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.650528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.650528 (E_RNA) where: Base-Base interactions energy: -47.940 where: short stacking energy: -47.940 Base-Backbone interact. energy: -0.056 local terms energy: -72.654875 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -108.278621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.278621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.278621 (E_RNA) where: Base-Base interactions energy: -30.478 where: short stacking energy: -30.478 Base-Backbone interact. energy: 0.004 local terms energy: -77.804570 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -376.229751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.229751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.229751 (E_RNA) where: Base-Base interactions energy: -252.996 where: short stacking energy: -108.600 Base-Backbone interact. energy: -0.298 local terms energy: -122.936003 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -346.685869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.685869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.685869 (E_RNA) where: Base-Base interactions energy: -241.811 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.883 local terms energy: -103.991836 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -32.503 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: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -336.893915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.893915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.893915 (E_RNA) where: Base-Base interactions energy: -221.620 where: short stacking energy: -101.850 Base-Backbone interact. energy: -1.103 local terms energy: -114.171322 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -297.803300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.803300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.803300 (E_RNA) where: Base-Base interactions energy: -193.406 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.002 local terms energy: -104.395636 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -268.198490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.198490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.198490 (E_RNA) where: Base-Base interactions energy: -170.627 where: short stacking energy: -92.959 Base-Backbone interact. energy: -0.116 local terms energy: -97.454999 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -18.910 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -209.017740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.017740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.017740 (E_RNA) where: Base-Base interactions energy: -119.861 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.811 local terms energy: -88.345938 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -199.594859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.594859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.594859 (E_RNA) where: Base-Base interactions energy: -118.977 where: short stacking energy: -66.310 Base-Backbone interact. energy: -0.521 local terms energy: -80.096769 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -9.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -178.950360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.950360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.950360 (E_RNA) where: Base-Base interactions energy: -88.686 where: short stacking energy: -53.929 Base-Backbone interact. energy: -0.225 local terms energy: -90.039615 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -120.694244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.694244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.694244 (E_RNA) where: Base-Base interactions energy: -50.366 where: short stacking energy: -41.646 Base-Backbone interact. energy: 1.009 local terms energy: -71.338002 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -107.609434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.609434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.609434 (E_RNA) where: Base-Base interactions energy: -36.536 where: short stacking energy: -35.961 Base-Backbone interact. energy: -0.142 local terms energy: -70.932011 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -378.558368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.558368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.558368 (E_RNA) where: Base-Base interactions energy: -256.048 where: short stacking energy: -105.538 Base-Backbone interact. energy: -0.955 local terms energy: -121.555240 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -347.082330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.082330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.082330 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -104.386 Base-Backbone interact. energy: -1.608 local terms energy: -98.762919 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -28.032 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: 85 Temperature: 1.000000 Total energy: -305.054423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.054423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.054423 (E_RNA) where: Base-Base interactions energy: -201.535 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.242 local terms energy: -103.277059 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -321.884627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.884627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.884627 (E_RNA) where: Base-Base interactions energy: -226.835 where: short stacking energy: -85.705 Base-Backbone interact. energy: -1.147 local terms energy: -93.902222 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -14.173 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: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -285.478119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.478119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.478119 (E_RNA) where: Base-Base interactions energy: -174.839 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.532 local terms energy: -110.106978 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -203.560726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.560726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.560726 (E_RNA) where: Base-Base interactions energy: -127.766 where: short stacking energy: -72.633 Base-Backbone interact. energy: -0.906 local terms energy: -74.888736 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -188.576219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.576219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.576219 (E_RNA) where: Base-Base interactions energy: -110.218 where: short stacking energy: -67.889 Base-Backbone interact. energy: -1.346 local terms energy: -77.012882 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -130.563956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.563956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.563956 (E_RNA) where: Base-Base interactions energy: -53.427 where: short stacking energy: -44.054 Base-Backbone interact. energy: -0.389 local terms energy: -76.748398 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -6.912 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: 85 Temperature: 1.300000 Total energy: -148.877154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.877154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.877154 (E_RNA) where: Base-Base interactions energy: -76.808 where: short stacking energy: -59.038 Base-Backbone interact. energy: -0.251 local terms energy: -71.818204 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -7.220 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -121.718503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.718503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.718503 (E_RNA) where: Base-Base interactions energy: -50.468 where: short stacking energy: -32.247 Base-Backbone interact. energy: -0.284 local terms energy: -70.966995 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -391.042725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.042725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.042725 (E_RNA) where: Base-Base interactions energy: -261.720 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.120 local terms energy: -129.202824 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -36.443 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -339.165943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.165943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.165943 (E_RNA) where: Base-Base interactions energy: -234.916 where: short stacking energy: -90.614 Base-Backbone interact. energy: -0.797 local terms energy: -103.452720 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -12.730 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: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -336.447394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.447394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.447394 (E_RNA) where: Base-Base interactions energy: -232.396 where: short stacking energy: -94.340 Base-Backbone interact. energy: -0.619 local terms energy: -103.432438 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -14.221 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -307.565780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.565780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.565780 (E_RNA) where: Base-Base interactions energy: -205.749 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.327 local terms energy: -101.490453 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -28.841 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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -275.920643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.920643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.920643 (E_RNA) where: Base-Base interactions energy: -167.684 where: short stacking energy: -88.259 Base-Backbone interact. energy: -0.060 local terms energy: -108.176617 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -13.501 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: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -232.184498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.184498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.184498 (E_RNA) where: Base-Base interactions energy: -143.573 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.503 local terms energy: -88.108205 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -198.100960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.100960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.100960 (E_RNA) where: Base-Base interactions energy: -108.944 where: short stacking energy: -67.693 Base-Backbone interact. energy: -1.137 local terms energy: -88.020503 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -137.892821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.892821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.892821 (E_RNA) where: Base-Base interactions energy: -58.321 where: short stacking energy: -56.377 Base-Backbone interact. energy: -0.797 local terms energy: -78.774365 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -5.789 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: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -117.912112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.912112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.912112 (E_RNA) where: Base-Base interactions energy: -52.768 where: short stacking energy: -37.773 Base-Backbone interact. energy: -0.204 local terms energy: -64.940184 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -114.239288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.239288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.239288 (E_RNA) where: Base-Base interactions energy: -50.864 where: short stacking energy: -43.929 Base-Backbone interact. energy: -0.042 local terms energy: -63.334022 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -393.097632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.097632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097632 (E_RNA) where: Base-Base interactions energy: -268.828 where: short stacking energy: -115.959 Base-Backbone interact. energy: -0.088 local terms energy: -124.181654 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -322.143395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.143395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.143395 (E_RNA) where: Base-Base interactions energy: -217.901 where: short stacking energy: -98.675 Base-Backbone interact. energy: 0.706 local terms energy: -104.948818 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -321.594353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.594353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.594353 (E_RNA) where: Base-Base interactions energy: -229.649 where: short stacking energy: -82.662 Base-Backbone interact. energy: 0.038 local terms energy: -91.983446 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -22.399 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -308.674269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.674269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.674269 (E_RNA) where: Base-Base interactions energy: -203.932 where: short stacking energy: -89.954 Base-Backbone interact. energy: -0.416 local terms energy: -104.326361 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -269.515411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.515411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.515411 (E_RNA) where: Base-Base interactions energy: -169.459 where: short stacking energy: -86.571 Base-Backbone interact. energy: 0.144 local terms energy: -100.200163 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -255.577897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.577897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.577897 (E_RNA) where: Base-Base interactions energy: -163.632 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.236 local terms energy: -91.709337 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -182.819287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.819287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.819287 (E_RNA) where: Base-Base interactions energy: -115.313 where: short stacking energy: -71.705 Base-Backbone interact. energy: -0.023 local terms energy: -67.483567 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -113.282551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.282551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.282551 (E_RNA) where: Base-Base interactions energy: -40.187 where: short stacking energy: -35.172 Base-Backbone interact. energy: 0.294 local terms energy: -73.389859 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -127.342349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.342349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.342349 (E_RNA) where: Base-Base interactions energy: -61.832 where: short stacking energy: -50.568 Base-Backbone interact. energy: -0.203 local terms energy: -65.306889 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -98.068072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.068072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.068072 (E_RNA) where: Base-Base interactions energy: -43.392 where: short stacking energy: -30.260 Base-Backbone interact. energy: -0.396 local terms energy: -54.280333 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: 5.100 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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -378.075986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.075986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.075986 (E_RNA) where: Base-Base interactions energy: -264.802 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.029 local terms energy: -113.244299 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -319.828687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.828687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.828687 (E_RNA) where: Base-Base interactions energy: -225.330 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.755 local terms energy: -93.743812 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -325.453823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.453823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.453823 (E_RNA) where: Base-Base interactions energy: -212.899 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.287 local terms energy: -112.268432 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -311.066057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.066057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.066057 (E_RNA) where: Base-Base interactions energy: -213.007 where: short stacking energy: -99.219 Base-Backbone interact. energy: -1.520 local terms energy: -96.539617 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -22.871 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: 88 Temperature: 1.100000 Total energy: -269.215784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.215784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.215784 (E_RNA) where: Base-Base interactions energy: -165.299 where: short stacking energy: -79.619 Base-Backbone interact. energy: -0.236 local terms energy: -103.681491 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -255.719947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.719947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.719947 (E_RNA) where: Base-Base interactions energy: -173.429 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.170 local terms energy: -82.120228 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -6.525 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -263.983518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.983518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.983518 (E_RNA) where: Base-Base interactions energy: -177.909 where: short stacking energy: -77.237 Base-Backbone interact. energy: -1.180 local terms energy: -84.894468 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -148.905128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.905128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.905128 (E_RNA) where: Base-Base interactions energy: -75.945 where: short stacking energy: -51.412 Base-Backbone interact. energy: -0.577 local terms energy: -72.383503 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -5.359 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: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -137.012493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.012493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.012493 (E_RNA) where: Base-Base interactions energy: -59.772 where: short stacking energy: -46.588 Base-Backbone interact. energy: -0.182 local terms energy: -77.059057 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -12.836 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -122.882141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.882141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.882141 (E_RNA) where: Base-Base interactions energy: -44.753 where: short stacking energy: -44.134 Base-Backbone interact. energy: -0.715 local terms energy: -77.414496 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -13.276 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: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -390.175418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.175418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.175418 (E_RNA) where: Base-Base interactions energy: -268.480 where: short stacking energy: -118.204 Base-Backbone interact. energy: -0.006 local terms energy: -121.689689 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -326.877270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.877270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.877270 (E_RNA) where: Base-Base interactions energy: -213.651 where: short stacking energy: -93.566 Base-Backbone interact. energy: 0.136 local terms energy: -113.361906 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -326.722732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.722732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.722732 (E_RNA) where: Base-Base interactions energy: -222.277 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.833 local terms energy: -103.613205 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -323.706756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.706756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.706756 (E_RNA) where: Base-Base interactions energy: -225.474 where: short stacking energy: -88.344 Base-Backbone interact. energy: -0.476 local terms energy: -97.756778 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -261.313672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.313672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.313672 (E_RNA) where: Base-Base interactions energy: -160.929 where: short stacking energy: -80.755 Base-Backbone interact. energy: -0.702 local terms energy: -99.682443 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -268.723619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.723619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.723619 (E_RNA) where: Base-Base interactions energy: -176.317 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.181 local terms energy: -92.226442 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -262.341128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.341128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.341128 (E_RNA) where: Base-Base interactions energy: -182.169 where: short stacking energy: -75.210 Base-Backbone interact. energy: 0.810 local terms energy: -80.982093 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -142.560054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.560054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.560054 (E_RNA) where: Base-Base interactions energy: -79.212 where: short stacking energy: -49.460 Base-Backbone interact. energy: -0.728 local terms energy: -62.619454 where: bonds (distance) C4'-P energy: -7.460 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -133.020152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.020152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.020152 (E_RNA) where: Base-Base interactions energy: -60.065 where: short stacking energy: -57.889 Base-Backbone interact. energy: -0.775 local terms energy: -72.180548 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -11.720 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -114.069686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.069686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.069686 (E_RNA) where: Base-Base interactions energy: -44.380 where: short stacking energy: -37.122 Base-Backbone interact. energy: -0.437 local terms energy: -69.252784 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -389.571686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.571686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.571686 (E_RNA) where: Base-Base interactions energy: -267.148 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.635 local terms energy: -121.789618 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -334.702359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.702359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.702359 (E_RNA) where: Base-Base interactions energy: -219.445 where: short stacking energy: -101.863 Base-Backbone interact. energy: -0.890 local terms energy: -114.367491 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -35.099 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: 90 Temperature: 1.000000 Total energy: -338.253108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.253108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.253108 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -87.955 Base-Backbone interact. energy: -1.301 local terms energy: -110.590150 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -28.826 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: 90 Temperature: 1.050000 Total energy: -300.204104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.204104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.204104 (E_RNA) where: Base-Base interactions energy: -216.261 where: short stacking energy: -80.104 Base-Backbone interact. energy: -0.395 local terms energy: -83.547969 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -266.239105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.239105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.239105 (E_RNA) where: Base-Base interactions energy: -185.524 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.037 local terms energy: -80.678490 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -255.804743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.804743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.804743 (E_RNA) where: Base-Base interactions energy: -164.058 where: short stacking energy: -79.455 Base-Backbone interact. energy: -0.555 local terms energy: -91.191975 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -236.246830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.246830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.246830 (E_RNA) where: Base-Base interactions energy: -157.640 where: short stacking energy: -67.513 Base-Backbone interact. energy: -0.565 local terms energy: -78.042136 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -12.958 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -121.967963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.967963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.967963 (E_RNA) where: Base-Base interactions energy: -58.304 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.245 local terms energy: -63.418921 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -5.462 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -116.576161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.576161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.576161 (E_RNA) where: Base-Base interactions energy: -50.764 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.579 local terms energy: -65.232723 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: 4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -110.834868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.834868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.834868 (E_RNA) where: Base-Base interactions energy: -48.015 where: short stacking energy: -32.440 Base-Backbone interact. energy: -0.929 local terms energy: -61.891163 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -386.770111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.770111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.770111 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.749 local terms energy: -122.102917 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -33.699 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -348.483989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.483989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.483989 (E_RNA) where: Base-Base interactions energy: -238.214 where: short stacking energy: -102.318 Base-Backbone interact. energy: 1.010 local terms energy: -111.280150 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -326.042436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.042436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.042436 (E_RNA) where: Base-Base interactions energy: -214.194 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.106 local terms energy: -111.742287 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -32.817 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -309.339460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.339460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.339460 (E_RNA) where: Base-Base interactions energy: -198.881 where: short stacking energy: -85.507 Base-Backbone interact. energy: -0.546 local terms energy: -109.912018 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -310.848473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.848473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.848473 (E_RNA) where: Base-Base interactions energy: -209.502 where: short stacking energy: -82.205 Base-Backbone interact. energy: -0.326 local terms energy: -101.020882 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -13.283 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -263.987042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.987042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.987042 (E_RNA) where: Base-Base interactions energy: -178.629 where: short stacking energy: -72.231 Base-Backbone interact. energy: -1.080 local terms energy: -84.278566 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -241.328771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.328771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.328771 (E_RNA) where: Base-Base interactions energy: -149.559 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.485 local terms energy: -91.284532 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -126.568627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.568627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.568627 (E_RNA) where: Base-Base interactions energy: -58.558 where: short stacking energy: -35.823 Base-Backbone interact. energy: -0.671 local terms energy: -67.339494 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -10.936 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -142.596888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.596888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.596888 (E_RNA) where: Base-Base interactions energy: -78.052 where: short stacking energy: -37.811 Base-Backbone interact. energy: 0.294 local terms energy: -64.837975 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -106.648934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.648934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.648934 (E_RNA) where: Base-Base interactions energy: -36.851 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.245 local terms energy: -69.552203 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -5.233 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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -390.886268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.886268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.886268 (E_RNA) where: Base-Base interactions energy: -263.817 where: short stacking energy: -123.112 Base-Backbone interact. energy: -0.469 local terms energy: -126.601201 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -346.435141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.435141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.435141 (E_RNA) where: Base-Base interactions energy: -235.121 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.702 local terms energy: -110.611991 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -324.029496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.029496 (E_RNA) where: Base-Base interactions energy: -226.105 where: short stacking energy: -106.831 Base-Backbone interact. energy: -0.256 local terms energy: -97.668120 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.319 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: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -321.144341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.144341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.144341 (E_RNA) where: Base-Base interactions energy: -210.949 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.298 local terms energy: -109.897129 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -14.465 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -309.509305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.509305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.509305 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.554 local terms energy: -96.907687 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -15.177 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: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -310.063259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.063259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.063259 (E_RNA) where: Base-Base interactions energy: -221.442 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.095 local terms energy: -88.526385 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -15.555 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -249.050536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.050536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.050536 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -78.968 Base-Backbone interact. energy: -0.171 local terms energy: -93.543805 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -132.850937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.850937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.850937 (E_RNA) where: Base-Base interactions energy: -68.116 where: short stacking energy: -53.020 Base-Backbone interact. energy: 4.006 local terms energy: -68.740964 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -229.233370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.233370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.233370 (E_RNA) where: Base-Base interactions energy: -142.543 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.753 local terms energy: -85.936564 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -112.773936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.773936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.773936 (E_RNA) where: Base-Base interactions energy: -42.420 where: short stacking energy: -41.402 Base-Backbone interact. energy: -0.564 local terms energy: -69.790437 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: 0.768 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: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -382.469893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.469893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.469893 (E_RNA) where: Base-Base interactions energy: -260.079 where: short stacking energy: -113.262 Base-Backbone interact. energy: -0.217 local terms energy: -122.173912 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -30.882 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -322.699571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.699571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.699571 (E_RNA) where: Base-Base interactions energy: -226.193 where: short stacking energy: -94.799 Base-Backbone interact. energy: -1.115 local terms energy: -95.391499 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -341.465268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.465268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.465268 (E_RNA) where: Base-Base interactions energy: -226.596 where: short stacking energy: -106.048 Base-Backbone interact. energy: -0.815 local terms energy: -114.054380 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -317.991281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.991281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.991281 (E_RNA) where: Base-Base interactions energy: -212.934 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.283 local terms energy: -104.774305 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -16.085 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -307.184170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.184170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.184170 (E_RNA) where: Base-Base interactions energy: -200.476 where: short stacking energy: -93.977 Base-Backbone interact. energy: 0.027 local terms energy: -106.735318 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -30.801 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -319.333416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.333416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.333416 (E_RNA) where: Base-Base interactions energy: -223.940 where: short stacking energy: -93.687 Base-Backbone interact. energy: 0.127 local terms energy: -95.519721 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -17.068 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -241.703738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.703738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.703738 (E_RNA) where: Base-Base interactions energy: -157.157 where: short stacking energy: -85.362 Base-Backbone interact. energy: 0.928 local terms energy: -85.474871 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -23.842 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -223.322049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.322049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.322049 (E_RNA) where: Base-Base interactions energy: -139.908 where: short stacking energy: -56.689 Base-Backbone interact. energy: -0.428 local terms energy: -82.985984 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -117.799254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.799254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.799254 (E_RNA) where: Base-Base interactions energy: -55.746 where: short stacking energy: -40.818 Base-Backbone interact. energy: 0.253 local terms energy: -62.305977 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -11.207 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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -115.746256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.746256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.746256 (E_RNA) where: Base-Base interactions energy: -57.460 where: short stacking energy: -35.088 Base-Backbone interact. energy: -1.441 local terms energy: -56.845265 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -4.797 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: 1.066 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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -387.089427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.089427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.089427 (E_RNA) where: Base-Base interactions energy: -259.660 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.008 local terms energy: -127.421476 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -368.982285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.982285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.982285 (E_RNA) where: Base-Base interactions energy: -253.252 where: short stacking energy: -108.280 Base-Backbone interact. energy: -0.659 local terms energy: -115.071279 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -320.995193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.995193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.995193 (E_RNA) where: Base-Base interactions energy: -217.707 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.168 local terms energy: -103.119954 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -325.676825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.676825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.676825 (E_RNA) where: Base-Base interactions energy: -221.035 where: short stacking energy: -99.861 Base-Backbone interact. energy: 0.765 local terms energy: -105.407590 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -14.872 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: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -339.293436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.293436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.293436 (E_RNA) where: Base-Base interactions energy: -235.412 where: short stacking energy: -99.310 Base-Backbone interact. energy: 2.198 local terms energy: -106.079474 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -292.660903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.660903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.660903 (E_RNA) where: Base-Base interactions energy: -199.723 where: short stacking energy: -85.788 Base-Backbone interact. energy: -0.439 local terms energy: -92.499392 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -3.371 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -229.124819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.124819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.124819 (E_RNA) where: Base-Base interactions energy: -148.250 where: short stacking energy: -70.655 Base-Backbone interact. energy: -0.968 local terms energy: -79.906133 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -229.117208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.117208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.117208 (E_RNA) where: Base-Base interactions energy: -147.582 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.261 local terms energy: -81.274369 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -131.240325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.240325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.240325 (E_RNA) where: Base-Base interactions energy: -54.463 where: short stacking energy: -49.974 Base-Backbone interact. energy: -0.583 local terms energy: -76.194659 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -126.533466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.533466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.533466 (E_RNA) where: Base-Base interactions energy: -56.017 where: short stacking energy: -45.801 Base-Backbone interact. energy: -0.545 local terms energy: -69.971328 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -4.635 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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -393.200805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.200805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.200805 (E_RNA) where: Base-Base interactions energy: -268.832 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.002 local terms energy: -124.366133 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -373.073210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.073210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.073210 (E_RNA) where: Base-Base interactions energy: -247.990 where: short stacking energy: -106.403 Base-Backbone interact. energy: -1.454 local terms energy: -123.628381 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -34.441 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: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -324.199804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199804 (E_RNA) where: Base-Base interactions energy: -226.824 where: short stacking energy: -87.348 Base-Backbone interact. energy: 0.695 local terms energy: -98.070241 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.461 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -347.873583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.873583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.873583 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -96.274 Base-Backbone interact. energy: -0.598 local terms energy: -109.691042 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.230 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -329.788069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.788069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.788069 (E_RNA) where: Base-Base interactions energy: -225.441 where: short stacking energy: -96.930 Base-Backbone interact. energy: -0.397 local terms energy: -103.949986 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -290.600593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.600593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.600593 (E_RNA) where: Base-Base interactions energy: -192.289 where: short stacking energy: -94.441 Base-Backbone interact. energy: -0.450 local terms energy: -97.861744 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -238.238542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.238542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.238542 (E_RNA) where: Base-Base interactions energy: -152.686 where: short stacking energy: -72.853 Base-Backbone interact. energy: -0.870 local terms energy: -84.682855 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -12.052 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -245.033584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.033584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.033584 (E_RNA) where: Base-Base interactions energy: -153.059 where: short stacking energy: -75.159 Base-Backbone interact. energy: -0.308 local terms energy: -91.666280 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -119.471076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.471076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.471076 (E_RNA) where: Base-Base interactions energy: -48.178 where: short stacking energy: -45.842 Base-Backbone interact. energy: 0.502 local terms energy: -71.795339 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -108.685735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.685735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.685735 (E_RNA) where: Base-Base interactions energy: -34.209 where: short stacking energy: -29.196 Base-Backbone interact. energy: 0.086 local terms energy: -74.562740 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -381.357089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.357089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.357089 (E_RNA) where: Base-Base interactions energy: -259.728 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.372 local terms energy: -121.256875 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -35.649 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -378.636254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.636254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.636254 (E_RNA) where: Base-Base interactions energy: -268.166 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.613 local terms energy: -109.857319 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -16.476 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -337.697909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.697909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.697909 (E_RNA) where: Base-Base interactions energy: -235.097 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.362 local terms energy: -102.238904 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -11.271 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -343.062299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.062299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.062299 (E_RNA) where: Base-Base interactions energy: -239.160 where: short stacking energy: -101.841 Base-Backbone interact. energy: -0.404 local terms energy: -103.498178 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -333.652308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.652308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.652308 (E_RNA) where: Base-Base interactions energy: -229.006 where: short stacking energy: -97.711 Base-Backbone interact. energy: -2.042 local terms energy: -102.604361 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -30.507 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -259.916525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.916525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.916525 (E_RNA) where: Base-Base interactions energy: -177.494 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.056 local terms energy: -82.366992 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -242.107866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.107866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.107866 (E_RNA) where: Base-Base interactions energy: -160.125 where: short stacking energy: -77.445 Base-Backbone interact. energy: -0.570 local terms energy: -81.412911 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -14.619 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -231.579320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.579320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.579320 (E_RNA) where: Base-Base interactions energy: -139.928 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.538 local terms energy: -91.112617 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -116.852900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.852900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.852900 (E_RNA) where: Base-Base interactions energy: -44.881 where: short stacking energy: -42.448 Base-Backbone interact. energy: -0.708 local terms energy: -71.263364 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -10.711 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -109.941025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.941025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.941025 (E_RNA) where: Base-Base interactions energy: -44.654 where: short stacking energy: -41.421 Base-Backbone interact. energy: -0.597 local terms energy: -64.690391 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -393.383811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.383811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.383811 (E_RNA) where: Base-Base interactions energy: -274.790 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.151 local terms energy: -118.443009 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -357.726182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.726182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.726182 (E_RNA) where: Base-Base interactions energy: -250.128 where: short stacking energy: -89.283 Base-Backbone interact. energy: -0.441 local terms energy: -107.158055 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -369.674428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.674428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.674428 (E_RNA) where: Base-Base interactions energy: -256.655 where: short stacking energy: -111.755 Base-Backbone interact. energy: 1.380 local terms energy: -114.399221 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -330.950480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.950480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.950480 (E_RNA) where: Base-Base interactions energy: -232.108 where: short stacking energy: -90.266 Base-Backbone interact. energy: -0.043 local terms energy: -98.799791 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -24.242 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -318.527945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.527945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.527945 (E_RNA) where: Base-Base interactions energy: -219.089 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.840 local terms energy: -98.598579 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -295.939237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.939237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.939237 (E_RNA) where: Base-Base interactions energy: -204.290 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.464 local terms energy: -91.185173 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -17.142 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: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -236.832978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.832978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.832978 (E_RNA) where: Base-Base interactions energy: -149.450 where: short stacking energy: -74.052 Base-Backbone interact. energy: -1.571 local terms energy: -85.811657 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -17.236 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -229.278387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.278387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.278387 (E_RNA) where: Base-Base interactions energy: -147.689 where: short stacking energy: -73.633 Base-Backbone interact. energy: -0.967 local terms energy: -80.622378 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -114.119696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.119696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.119696 (E_RNA) where: Base-Base interactions energy: -44.033 where: short stacking energy: -24.668 Base-Backbone interact. energy: -0.253 local terms energy: -69.833125 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -9.578 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -97.264043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.264043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.264043 (E_RNA) where: Base-Base interactions energy: -28.825 where: short stacking energy: -28.657 Base-Backbone interact. energy: -0.330 local terms energy: -68.108197 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -4.159 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -390.279477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.279477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.279477 (E_RNA) where: Base-Base interactions energy: -265.807 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.179 local terms energy: -124.293273 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -34.415 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -338.974813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.974813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.974813 (E_RNA) where: Base-Base interactions energy: -238.063 where: short stacking energy: -94.560 Base-Backbone interact. energy: -0.169 local terms energy: -100.742618 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -365.058233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.058233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.058233 (E_RNA) where: Base-Base interactions energy: -252.112 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.295 local terms energy: -112.651237 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -31.451 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -360.237458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.237458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.237458 (E_RNA) where: Base-Base interactions energy: -254.549 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.238 local terms energy: -105.450420 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -28.485 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: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -321.844669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.844669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.844669 (E_RNA) where: Base-Base interactions energy: -217.966 where: short stacking energy: -90.677 Base-Backbone interact. energy: -0.421 local terms energy: -103.458415 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -25.164 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -299.405282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.405282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.405282 (E_RNA) where: Base-Base interactions energy: -197.411 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.196 local terms energy: -101.798382 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -242.701350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.701350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.701350 (E_RNA) where: Base-Base interactions energy: -153.811 where: short stacking energy: -75.508 Base-Backbone interact. energy: -0.715 local terms energy: -88.175112 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -211.908444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.908444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.908444 (E_RNA) where: Base-Base interactions energy: -132.189 where: short stacking energy: -61.939 Base-Backbone interact. energy: -0.020 local terms energy: -79.699562 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.861 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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -117.481799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.481799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.481799 (E_RNA) where: Base-Base interactions energy: -49.267 where: short stacking energy: -42.072 Base-Backbone interact. energy: -0.553 local terms energy: -67.660820 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -4.843 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -113.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.015916 (E_RNA) where: Base-Base interactions energy: -38.690 where: short stacking energy: -38.690 Base-Backbone interact. energy: -0.306 local terms energy: -74.019534 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -394.689623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.689623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.689623 (E_RNA) where: Base-Base interactions energy: -264.528 where: short stacking energy: -116.215 Base-Backbone interact. energy: -0.787 local terms energy: -129.375142 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -364.524822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.524822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.524822 (E_RNA) where: Base-Base interactions energy: -249.483 where: short stacking energy: -106.117 Base-Backbone interact. energy: -0.995 local terms energy: -114.046565 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -32.289 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: 99 Temperature: 1.000000 Total energy: -342.437756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.437756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.437756 (E_RNA) where: Base-Base interactions energy: -236.908 where: short stacking energy: -92.388 Base-Backbone interact. energy: -0.626 local terms energy: -104.903776 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.745 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -360.103402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.103402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.103402 (E_RNA) where: Base-Base interactions energy: -254.362 where: short stacking energy: -111.021 Base-Backbone interact. energy: -1.210 local terms energy: -104.531563 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -335.650860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.650860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.650860 (E_RNA) where: Base-Base interactions energy: -230.841 where: short stacking energy: -90.850 Base-Backbone interact. energy: -0.188 local terms energy: -104.622519 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -27.233 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -329.428164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.428164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.428164 (E_RNA) where: Base-Base interactions energy: -231.827 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.557 local terms energy: -97.043518 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -29.136 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -268.596248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.596248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.596248 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -72.521 Base-Backbone interact. energy: -0.755 local terms energy: -107.129108 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -15.731 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -238.707454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.707454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.707454 (E_RNA) where: Base-Base interactions energy: -161.637 where: short stacking energy: -67.957 Base-Backbone interact. energy: -0.338 local terms energy: -76.731785 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -109.028445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.028445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.028445 (E_RNA) where: Base-Base interactions energy: -38.330 where: short stacking energy: -38.372 Base-Backbone interact. energy: -0.093 local terms energy: -70.605808 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.365 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -105.473838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.473838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.473838 (E_RNA) where: Base-Base interactions energy: -46.327 where: short stacking energy: -35.798 Base-Backbone interact. energy: -0.211 local terms energy: -58.936613 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -390.885888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.885888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.885888 (E_RNA) where: Base-Base interactions energy: -269.463 where: short stacking energy: -116.861 Base-Backbone interact. energy: 1.323 local terms energy: -122.745227 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -380.711494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.711494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.711494 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.464 local terms energy: -116.010046 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -33.788 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -361.996336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.996336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.996336 (E_RNA) where: Base-Base interactions energy: -245.330 where: short stacking energy: -101.417 Base-Backbone interact. energy: -0.003 local terms energy: -116.663119 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -319.743514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.743514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.743514 (E_RNA) where: Base-Base interactions energy: -220.526 where: short stacking energy: -98.958 Base-Backbone interact. energy: 1.952 local terms energy: -101.169325 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -19.129 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -347.309186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.309186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.309186 (E_RNA) where: Base-Base interactions energy: -232.338 where: short stacking energy: -92.873 Base-Backbone interact. energy: 0.793 local terms energy: -115.765041 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -30.797 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: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -306.975434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.975434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.975434 (E_RNA) where: Base-Base interactions energy: -210.327 where: short stacking energy: -86.696 Base-Backbone interact. energy: -0.197 local terms energy: -96.452156 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -254.769667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.769667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.769667 (E_RNA) where: Base-Base interactions energy: -170.474 where: short stacking energy: -69.507 Base-Backbone interact. energy: 0.006 local terms energy: -84.302129 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -251.364126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.364126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.364126 (E_RNA) where: Base-Base interactions energy: -166.141 where: short stacking energy: -77.964 Base-Backbone interact. energy: -0.431 local terms energy: -84.792912 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -123.179716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.179716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.179716 (E_RNA) where: Base-Base interactions energy: -54.634 where: short stacking energy: -51.950 Base-Backbone interact. energy: 0.150 local terms energy: -68.695838 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -114.666854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.666854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.666854 (E_RNA) where: Base-Base interactions energy: -53.650 where: short stacking energy: -30.665 Base-Backbone interact. energy: -0.129 local terms energy: -60.888409 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -392.341651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.341651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.341651 (E_RNA) where: Base-Base interactions energy: -268.251 where: short stacking energy: -113.963 Base-Backbone interact. energy: -0.944 local terms energy: -123.146873 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -367.641244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.641244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.641244 (E_RNA) where: Base-Base interactions energy: -263.173 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.010 local terms energy: -104.458338 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -387.033274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.033274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.033274 (E_RNA) where: Base-Base interactions energy: -270.140 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.405 local terms energy: -116.488117 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -360.912005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.912005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.912005 (E_RNA) where: Base-Base interactions energy: -249.829 where: short stacking energy: -108.272 Base-Backbone interact. energy: -0.256 local terms energy: -110.826503 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -312.434639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.434639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.434639 (E_RNA) where: Base-Base interactions energy: -211.153 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.753 local terms energy: -100.528073 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -285.467148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.467148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.467148 (E_RNA) where: Base-Base interactions energy: -183.549 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.824 local terms energy: -101.094456 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -25.481 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: 101 Temperature: 1.200000 Total energy: -249.680146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.680146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.680146 (E_RNA) where: Base-Base interactions energy: -152.583 where: short stacking energy: -77.069 Base-Backbone interact. energy: -0.313 local terms energy: -96.784965 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -10.386 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -243.532800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.532800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.532800 (E_RNA) where: Base-Base interactions energy: -172.974 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.450 local terms energy: -70.109061 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -115.892494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.892494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.892494 (E_RNA) where: Base-Base interactions energy: -35.782 where: short stacking energy: -31.283 Base-Backbone interact. energy: 0.800 local terms energy: -80.910527 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -0.214 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: 101 Temperature: 1.350000 Total energy: -106.604894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604894 (E_RNA) where: Base-Base interactions energy: -38.328 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.170 local terms energy: -68.107047 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -382.279781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.279781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.279781 (E_RNA) where: Base-Base interactions energy: -261.835 where: short stacking energy: -104.564 Base-Backbone interact. energy: -0.011 local terms energy: -120.433996 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -31.609 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: 102 Temperature: 0.950000 Total energy: -383.900422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.900422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.900422 (E_RNA) where: Base-Base interactions energy: -269.529 where: short stacking energy: -109.917 Base-Backbone interact. energy: 0.123 local terms energy: -114.493572 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -367.635909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.635909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.635909 (E_RNA) where: Base-Base interactions energy: -255.308 where: short stacking energy: -109.249 Base-Backbone interact. energy: -0.002 local terms energy: -112.326398 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -365.983263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.983263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.983263 (E_RNA) where: Base-Base interactions energy: -251.269 where: short stacking energy: -108.814 Base-Backbone interact. energy: -0.003 local terms energy: -114.712014 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -314.556563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.556563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.556563 (E_RNA) where: Base-Base interactions energy: -218.375 where: short stacking energy: -83.785 Base-Backbone interact. energy: -0.890 local terms energy: -95.291058 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -284.002342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.002342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.002342 (E_RNA) where: Base-Base interactions energy: -188.017 where: short stacking energy: -76.385 Base-Backbone interact. energy: -0.767 local terms energy: -95.218598 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -272.540256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.540256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.540256 (E_RNA) where: Base-Base interactions energy: -180.863 where: short stacking energy: -63.385 Base-Backbone interact. energy: 4.590 local terms energy: -96.266916 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -14.865 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -239.037615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.037615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.037615 (E_RNA) where: Base-Base interactions energy: -157.564 where: short stacking energy: -60.439 Base-Backbone interact. energy: -2.272 local terms energy: -79.201896 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -117.703537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.703537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.703537 (E_RNA) where: Base-Base interactions energy: -54.022 where: short stacking energy: -42.461 Base-Backbone interact. energy: 1.329 local terms energy: -65.010667 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -0.943 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -101.958438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.958438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.958438 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -41.951 Base-Backbone interact. energy: -0.144 local terms energy: -59.862360 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -10.565 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -377.343277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.343277 (E_RNA) where: Base-Base interactions energy: -261.307 where: short stacking energy: -116.177 Base-Backbone interact. energy: 1.097 local terms energy: -117.133410 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -371.290272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.290272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.290272 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.075 local terms energy: -121.728089 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -368.262664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.262664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.262664 (E_RNA) where: Base-Base interactions energy: -251.899 where: short stacking energy: -115.606 Base-Backbone interact. energy: -0.577 local terms energy: -115.787005 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -369.430065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.430065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.430065 (E_RNA) where: Base-Base interactions energy: -252.667 where: short stacking energy: -107.810 Base-Backbone interact. energy: -0.009 local terms energy: -116.754562 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -311.388391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.388391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.388391 (E_RNA) where: Base-Base interactions energy: -226.846 where: short stacking energy: -90.952 Base-Backbone interact. energy: -0.280 local terms energy: -84.262140 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -277.780058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.780058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.780058 (E_RNA) where: Base-Base interactions energy: -193.984 where: short stacking energy: -76.600 Base-Backbone interact. energy: 0.524 local terms energy: -84.319203 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -258.678076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.678076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.678076 (E_RNA) where: Base-Base interactions energy: -168.513 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.558 local terms energy: -89.607468 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -18.395 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -254.487524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.487524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.487524 (E_RNA) where: Base-Base interactions energy: -169.956 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.359 local terms energy: -84.172185 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -17.200 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: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -136.908948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.908948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.908948 (E_RNA) where: Base-Base interactions energy: -58.969 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.331 local terms energy: -77.609131 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -9.181 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: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -118.502828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.502828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.502828 (E_RNA) where: Base-Base interactions energy: -52.164 where: short stacking energy: -47.891 Base-Backbone interact. energy: -0.143 local terms energy: -66.195563 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -3.678 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: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -365.775822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.775822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.775822 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -104.116 Base-Backbone interact. energy: -1.134 local terms energy: -110.821127 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -369.477391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.477391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.477391 (E_RNA) where: Base-Base interactions energy: -262.456 where: short stacking energy: -106.834 Base-Backbone interact. energy: -0.395 local terms energy: -106.625933 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -380.191682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.191682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.191682 (E_RNA) where: Base-Base interactions energy: -260.290 where: short stacking energy: -112.711 Base-Backbone interact. energy: 0.534 local terms energy: -120.434982 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -34.777 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -369.296192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.296192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.296192 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.009 local terms energy: -111.837945 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -34.953 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: 104 Temperature: 1.100000 Total energy: -286.040972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.040972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.040972 (E_RNA) where: Base-Base interactions energy: -184.428 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.778 local terms energy: -100.834799 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -14.246 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -268.443113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.443113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.443113 (E_RNA) where: Base-Base interactions energy: -169.930 where: short stacking energy: -82.182 Base-Backbone interact. energy: -0.238 local terms energy: -98.274217 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -282.304335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.304335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.304335 (E_RNA) where: Base-Base interactions energy: -182.082 where: short stacking energy: -91.638 Base-Backbone interact. energy: -0.171 local terms energy: -100.051497 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -249.480847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.480847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.480847 (E_RNA) where: Base-Base interactions energy: -172.173 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.014 local terms energy: -77.293479 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -22.673 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -137.263581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.263581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.263581 (E_RNA) where: Base-Base interactions energy: -69.611 where: short stacking energy: -67.874 Base-Backbone interact. energy: 0.200 local terms energy: -67.852315 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -143.117755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.117755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.117755 (E_RNA) where: Base-Base interactions energy: -70.416 where: short stacking energy: -53.508 Base-Backbone interact. energy: -1.167 local terms energy: -71.534691 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -374.269361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.269361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.269361 (E_RNA) where: Base-Base interactions energy: -258.826 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.012 local terms energy: -115.431985 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -370.650698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.650698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.650698 (E_RNA) where: Base-Base interactions energy: -252.683 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.491 local terms energy: -117.477406 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -32.833 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -377.544692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.544692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.544692 (E_RNA) where: Base-Base interactions energy: -258.417 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.006 local terms energy: -119.121289 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -36.760 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -360.149741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.149741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.149741 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.142 local terms energy: -99.300636 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -276.066954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.066954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.066954 (E_RNA) where: Base-Base interactions energy: -185.292 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.438 local terms energy: -90.337309 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -249.449038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.449038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449038 (E_RNA) where: Base-Base interactions energy: -164.159 where: short stacking energy: -72.630 Base-Backbone interact. energy: -0.474 local terms energy: -84.815712 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -260.936368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.936368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.936368 (E_RNA) where: Base-Base interactions energy: -168.895 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.426 local terms energy: -91.615314 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -17.430 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -267.795518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.795518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.795518 (E_RNA) where: Base-Base interactions energy: -175.769 where: short stacking energy: -78.718 Base-Backbone interact. energy: -0.861 local terms energy: -91.165602 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -123.698921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.698921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.698921 (E_RNA) where: Base-Base interactions energy: -49.378 where: short stacking energy: -49.127 Base-Backbone interact. energy: -0.391 local terms energy: -73.929730 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -107.952280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.952280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.952280 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -34.583 Base-Backbone interact. energy: -0.225 local terms energy: -64.941182 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -393.475457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.475457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.475457 (E_RNA) where: Base-Base interactions energy: -272.553 where: short stacking energy: -113.795 Base-Backbone interact. energy: -0.650 local terms energy: -120.272681 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -32.799 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -376.569733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.569733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.569733 (E_RNA) where: Base-Base interactions energy: -256.017 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.008 local terms energy: -120.544983 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -369.056587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.056587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.056587 (E_RNA) where: Base-Base interactions energy: -250.418 where: short stacking energy: -111.004 Base-Backbone interact. energy: 0.488 local terms energy: -119.126388 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -380.484196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.484196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.484196 (E_RNA) where: Base-Base interactions energy: -259.573 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.026 local terms energy: -120.885643 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -304.265482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.265482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.265482 (E_RNA) where: Base-Base interactions energy: -196.651 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.570 local terms energy: -107.044558 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -29.046 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: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -266.041925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.041925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.041925 (E_RNA) where: Base-Base interactions energy: -178.037 where: short stacking energy: -81.814 Base-Backbone interact. energy: 0.856 local terms energy: -88.860836 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -290.228544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.228544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.228544 (E_RNA) where: Base-Base interactions energy: -193.432 where: short stacking energy: -98.367 Base-Backbone interact. energy: -0.039 local terms energy: -96.756898 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -21.768 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -237.866825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.866825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.866825 (E_RNA) where: Base-Base interactions energy: -149.558 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.129 local terms energy: -88.179368 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -18.813 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -116.124445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.124445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.124445 (E_RNA) where: Base-Base interactions energy: -52.596 where: short stacking energy: -43.041 Base-Backbone interact. energy: -0.444 local terms energy: -63.084506 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -1.712 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -101.802005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.802005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.802005 (E_RNA) where: Base-Base interactions energy: -37.549 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.127 local terms energy: -64.125855 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -390.573852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.573852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.573852 (E_RNA) where: Base-Base interactions energy: -270.542 where: short stacking energy: -117.906 Base-Backbone interact. energy: 1.381 local terms energy: -121.412659 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -375.875739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.875739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.875739 (E_RNA) where: Base-Base interactions energy: -261.229 where: short stacking energy: -116.211 Base-Backbone interact. energy: -1.291 local terms energy: -113.355955 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -372.153387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.153387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.153387 (E_RNA) where: Base-Base interactions energy: -266.177 where: short stacking energy: -116.621 Base-Backbone interact. energy: -0.884 local terms energy: -105.092726 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -15.288 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: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -355.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.408693 (E_RNA) where: Base-Base interactions energy: -246.365 where: short stacking energy: -110.235 Base-Backbone interact. energy: -1.119 local terms energy: -107.924955 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -300.453858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.453858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.453858 (E_RNA) where: Base-Base interactions energy: -204.297 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.293 local terms energy: -95.863165 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -21.193 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -273.331505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.331505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.331505 (E_RNA) where: Base-Base interactions energy: -192.639 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.216 local terms energy: -80.475892 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -22.597 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -274.216316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.216316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.216316 (E_RNA) where: Base-Base interactions energy: -180.449 where: short stacking energy: -74.884 Base-Backbone interact. energy: -0.277 local terms energy: -93.490836 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -18.317 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: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -255.606940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.606940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.606940 (E_RNA) where: Base-Base interactions energy: -169.233 where: short stacking energy: -84.961 Base-Backbone interact. energy: 1.539 local terms energy: -87.912009 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -22.018 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -128.762742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.762742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.762742 (E_RNA) where: Base-Base interactions energy: -60.822 where: short stacking energy: -46.814 Base-Backbone interact. energy: -0.478 local terms energy: -67.462252 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -110.951053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.951053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.951053 (E_RNA) where: Base-Base interactions energy: -42.961 where: short stacking energy: -42.961 Base-Backbone interact. energy: -0.202 local terms energy: -67.788758 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -383.306015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.306015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.306015 (E_RNA) where: Base-Base interactions energy: -263.631 where: short stacking energy: -121.251 Base-Backbone interact. energy: -0.447 local terms energy: -119.227506 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -382.437935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.437935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.437935 (E_RNA) where: Base-Base interactions energy: -261.611 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.259 local terms energy: -120.567761 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -356.257578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.257578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.257578 (E_RNA) where: Base-Base interactions energy: -248.685 where: short stacking energy: -94.894 Base-Backbone interact. energy: 1.088 local terms energy: -108.660469 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -356.418526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.418526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.418526 (E_RNA) where: Base-Base interactions energy: -256.773 where: short stacking energy: -99.681 Base-Backbone interact. energy: 1.425 local terms energy: -101.070109 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -323.647267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.647267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.647267 (E_RNA) where: Base-Base interactions energy: -223.577 where: short stacking energy: -89.564 Base-Backbone interact. energy: -1.241 local terms energy: -98.828944 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -278.047189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.047189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.047189 (E_RNA) where: Base-Base interactions energy: -188.101 where: short stacking energy: -77.408 Base-Backbone interact. energy: -0.369 local terms energy: -89.576449 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -15.128 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -279.986407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.986407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.986407 (E_RNA) where: Base-Base interactions energy: -183.940 where: short stacking energy: -79.676 Base-Backbone interact. energy: 0.342 local terms energy: -96.387865 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -283.719684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.719684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.719684 (E_RNA) where: Base-Base interactions energy: -186.252 where: short stacking energy: -91.425 Base-Backbone interact. energy: -0.233 local terms energy: -97.234312 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -121.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.124792 (E_RNA) where: Base-Base interactions energy: -48.300 where: short stacking energy: -43.883 Base-Backbone interact. energy: -0.387 local terms energy: -72.437081 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -11.893 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: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -107.353262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.353262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.353262 (E_RNA) where: Base-Base interactions energy: -50.003 where: short stacking energy: -36.540 Base-Backbone interact. energy: 0.159 local terms energy: -57.509334 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: 2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -376.932844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.932844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.932844 (E_RNA) where: Base-Base interactions energy: -263.106 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.004 local terms energy: -113.823081 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -32.432 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -383.653280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.653280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.653280 (E_RNA) where: Base-Base interactions energy: -276.295 where: short stacking energy: -125.008 Base-Backbone interact. energy: 1.776 local terms energy: -109.133589 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -358.486509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.486509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.486509 (E_RNA) where: Base-Base interactions energy: -244.933 where: short stacking energy: -94.339 Base-Backbone interact. energy: -0.136 local terms energy: -113.417002 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -28.631 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -353.501097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.501097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.501097 (E_RNA) where: Base-Base interactions energy: -246.477 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.004 local terms energy: -107.020372 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -353.932130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.932130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.932130 (E_RNA) where: Base-Base interactions energy: -238.960 where: short stacking energy: -102.665 Base-Backbone interact. energy: -0.343 local terms energy: -114.628984 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -317.979738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.979738 (E_RNA) where: Base-Base interactions energy: -224.348 where: short stacking energy: -95.131 Base-Backbone interact. energy: -0.529 local terms energy: -93.103186 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -261.233196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.233196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.233196 (E_RNA) where: Base-Base interactions energy: -178.481 where: short stacking energy: -72.889 Base-Backbone interact. energy: -0.561 local terms energy: -82.191134 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -274.481511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.481511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.481511 (E_RNA) where: Base-Base interactions energy: -173.243 where: short stacking energy: -83.242 Base-Backbone interact. energy: -0.008 local terms energy: -101.229963 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -25.325 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: 109 Temperature: 1.300000 Total energy: -110.637554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.637554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.637554 (E_RNA) where: Base-Base interactions energy: -38.363 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.156 local terms energy: -72.118017 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: 0.660 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -111.617332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.617332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.617332 (E_RNA) where: Base-Base interactions energy: -45.243 where: short stacking energy: -40.193 Base-Backbone interact. energy: 2.438 local terms energy: -68.813064 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -384.820136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.820136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.820136 (E_RNA) where: Base-Base interactions energy: -260.749 where: short stacking energy: -115.201 Base-Backbone interact. energy: -0.002 local terms energy: -124.068805 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -373.410181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.410181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.410181 (E_RNA) where: Base-Base interactions energy: -258.066 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.013 local terms energy: -115.330716 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -363.549893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.549893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.549893 (E_RNA) where: Base-Base interactions energy: -255.694 where: short stacking energy: -97.504 Base-Backbone interact. energy: -0.273 local terms energy: -107.582697 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -31.423 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: 110 Temperature: 1.050000 Total energy: -367.076922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.076922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.076922 (E_RNA) where: Base-Base interactions energy: -246.395 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.024 local terms energy: -120.658347 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -350.801987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.801987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.801987 (E_RNA) where: Base-Base interactions energy: -237.193 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.215 local terms energy: -113.393569 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -33.544 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -317.000152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.000152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.000152 (E_RNA) where: Base-Base interactions energy: -219.827 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.435 local terms energy: -96.737625 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -290.814050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.814050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.814050 (E_RNA) where: Base-Base interactions energy: -195.855 where: short stacking energy: -88.445 Base-Backbone interact. energy: -0.078 local terms energy: -94.881023 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -12.203 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -244.960479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.960479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.960479 (E_RNA) where: Base-Base interactions energy: -147.084 where: short stacking energy: -73.171 Base-Backbone interact. energy: -0.311 local terms energy: -97.565398 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -120.674682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.674682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.674682 (E_RNA) where: Base-Base interactions energy: -60.326 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.345 local terms energy: -60.003611 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -107.725349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.725349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.725349 (E_RNA) where: Base-Base interactions energy: -46.547 where: short stacking energy: -43.040 Base-Backbone interact. energy: -0.177 local terms energy: -61.001183 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: 1.624 tors. eta vs tors. theta energy: -7.980 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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -388.321887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.321887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.321887 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -117.767 Base-Backbone interact. energy: -0.016 local terms energy: -117.777900 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -365.198604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.198604 (E_RNA) where: Base-Base interactions energy: -251.622 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.566 local terms energy: -113.011477 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -17.416 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: 111 Temperature: 1.000000 Total energy: -372.063590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.063590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.063590 (E_RNA) where: Base-Base interactions energy: -258.417 where: short stacking energy: -119.855 Base-Backbone interact. energy: -2.021 local terms energy: -111.624957 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -361.547482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.547482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.547482 (E_RNA) where: Base-Base interactions energy: -246.654 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.147 local terms energy: -114.746475 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -15.583 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -350.649319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.649319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.649319 (E_RNA) where: Base-Base interactions energy: -236.035 where: short stacking energy: -103.073 Base-Backbone interact. energy: -1.315 local terms energy: -113.298889 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -304.098204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.098204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.098204 (E_RNA) where: Base-Base interactions energy: -205.916 where: short stacking energy: -89.078 Base-Backbone interact. energy: -0.092 local terms energy: -98.090320 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -311.246466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.246466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.246466 (E_RNA) where: Base-Base interactions energy: -213.602 where: short stacking energy: -103.884 Base-Backbone interact. energy: 0.957 local terms energy: -98.601985 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -17.636 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -325.087840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.087840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.087840 (E_RNA) where: Base-Base interactions energy: -218.556 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.061 local terms energy: -106.471005 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -27.204 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -117.763353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.763353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.763353 (E_RNA) where: Base-Base interactions energy: -37.782 where: short stacking energy: -30.393 Base-Backbone interact. energy: -0.270 local terms energy: -79.710395 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -114.702138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.702138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.702138 (E_RNA) where: Base-Base interactions energy: -39.406 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.068 local terms energy: -75.228557 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -380.172046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.172046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.172046 (E_RNA) where: Base-Base interactions energy: -257.650 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.773 local terms energy: -121.748851 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -369.830131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.830131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.830131 (E_RNA) where: Base-Base interactions energy: -251.018 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.044 local terms energy: -118.768918 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -371.051569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.051569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.051569 (E_RNA) where: Base-Base interactions energy: -259.313 where: short stacking energy: -107.434 Base-Backbone interact. energy: 3.293 local terms energy: -115.030636 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -366.175046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.175046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.175046 (E_RNA) where: Base-Base interactions energy: -246.703 where: short stacking energy: -112.388 Base-Backbone interact. energy: 0.437 local terms energy: -119.909236 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -352.855803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.855803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.855803 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -97.609 Base-Backbone interact. energy: -0.021 local terms energy: -112.138426 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.767 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: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -318.112980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.112980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.112980 (E_RNA) where: Base-Base interactions energy: -215.319 where: short stacking energy: -87.693 Base-Backbone interact. energy: 0.184 local terms energy: -102.977477 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -16.693 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -343.186164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.186164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.186164 (E_RNA) where: Base-Base interactions energy: -233.486 where: short stacking energy: -105.982 Base-Backbone interact. energy: 0.031 local terms energy: -109.731161 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -30.932 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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -305.084230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.084230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.084230 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -94.270 Base-Backbone interact. energy: -0.321 local terms energy: -86.398632 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -16.301 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -116.795992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.795992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.795992 (E_RNA) where: Base-Base interactions energy: -38.485 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.120 local terms energy: -78.190689 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -109.850145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.850145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.850145 (E_RNA) where: Base-Base interactions energy: -53.347 where: short stacking energy: -49.671 Base-Backbone interact. energy: 0.375 local terms energy: -56.878117 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -7.116 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -381.063329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.063329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.063329 (E_RNA) where: Base-Base interactions energy: -262.354 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.185 local terms energy: -118.524586 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -35.093 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -366.573025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.573025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.573025 (E_RNA) where: Base-Base interactions energy: -251.444 where: short stacking energy: -102.578 Base-Backbone interact. energy: -0.088 local terms energy: -115.041814 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -373.801657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.801657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.801657 (E_RNA) where: Base-Base interactions energy: -255.855 where: short stacking energy: -107.853 Base-Backbone interact. energy: -0.661 local terms energy: -117.285648 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -34.095 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -367.835113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.835113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.835113 (E_RNA) where: Base-Base interactions energy: -251.200 where: short stacking energy: -105.693 Base-Backbone interact. energy: -0.109 local terms energy: -116.526182 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -354.460834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.460834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.460834 (E_RNA) where: Base-Base interactions energy: -250.477 where: short stacking energy: -105.210 Base-Backbone interact. energy: -1.273 local terms energy: -102.711111 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -349.731407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.731407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.731407 (E_RNA) where: Base-Base interactions energy: -240.336 where: short stacking energy: -91.882 Base-Backbone interact. energy: -1.215 local terms energy: -108.180069 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.202 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -322.350282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.350282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.350282 (E_RNA) where: Base-Base interactions energy: -223.456 where: short stacking energy: -80.314 Base-Backbone interact. energy: -0.060 local terms energy: -98.833769 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -27.632 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: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -312.003411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.003411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.003411 (E_RNA) where: Base-Base interactions energy: -220.075 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.861 local terms energy: -91.067295 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -119.283608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.283608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.283608 (E_RNA) where: Base-Base interactions energy: -48.025 where: short stacking energy: -45.079 Base-Backbone interact. energy: 9.046 local terms energy: -80.304883 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -3.809 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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -111.317752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.317752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.317752 (E_RNA) where: Base-Base interactions energy: -37.931 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.178 local terms energy: -73.209098 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -375.834002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.834002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.834002 (E_RNA) where: Base-Base interactions energy: -260.220 where: short stacking energy: -112.534 Base-Backbone interact. energy: -0.003 local terms energy: -115.610435 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -355.173081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.173081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.173081 (E_RNA) where: Base-Base interactions energy: -249.837 where: short stacking energy: -107.379 Base-Backbone interact. energy: -0.606 local terms energy: -104.730195 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -28.006 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: 114 Temperature: 1.000000 Total energy: -374.490115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.490115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.490115 (E_RNA) where: Base-Base interactions energy: -258.331 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.011 local terms energy: -116.147755 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -376.860331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.860331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.860331 (E_RNA) where: Base-Base interactions energy: -263.188 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.001 local terms energy: -113.671661 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -351.845792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.845792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.845792 (E_RNA) where: Base-Base interactions energy: -243.616 where: short stacking energy: -97.480 Base-Backbone interact. energy: -0.263 local terms energy: -107.967560 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -28.661 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: 114 Temperature: 1.150000 Total energy: -347.027599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.027599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.027599 (E_RNA) where: Base-Base interactions energy: -238.938 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.791 local terms energy: -107.299016 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -321.783727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.783727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.783727 (E_RNA) where: Base-Base interactions energy: -227.371 where: short stacking energy: -92.664 Base-Backbone interact. energy: -0.455 local terms energy: -93.958233 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.371 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: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -308.214293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.214293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.214293 (E_RNA) where: Base-Base interactions energy: -216.982 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.608 local terms energy: -90.624318 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -121.758847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.758847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.758847 (E_RNA) where: Base-Base interactions energy: -46.519 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.497 local terms energy: -74.742833 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -2.933 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -104.185458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.185458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.185458 (E_RNA) where: Base-Base interactions energy: -33.115 where: short stacking energy: -33.115 Base-Backbone interact. energy: 1.222 local terms energy: -72.292655 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -390.433015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.433015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.433015 (E_RNA) where: Base-Base interactions energy: -269.858 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.004 local terms energy: -120.570492 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -384.994638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.994638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.994638 (E_RNA) where: Base-Base interactions energy: -265.218 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.241 local terms energy: -119.535726 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -366.879172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.879172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.879172 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -106.429 Base-Backbone interact. energy: -0.493 local terms energy: -108.110386 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -358.182221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.182221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.182221 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -110.815 Base-Backbone interact. energy: -0.138 local terms energy: -105.969136 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -349.410752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.410752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.410752 (E_RNA) where: Base-Base interactions energy: -241.673 where: short stacking energy: -102.041 Base-Backbone interact. energy: -0.719 local terms energy: -107.018636 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -334.503888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.503888 (E_RNA) where: Base-Base interactions energy: -232.356 where: short stacking energy: -93.927 Base-Backbone interact. energy: -0.049 local terms energy: -102.098248 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -27.651 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -330.975432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.975432 (E_RNA) where: Base-Base interactions energy: -235.150 where: short stacking energy: -92.736 Base-Backbone interact. energy: -0.006 local terms energy: -95.818727 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -315.210102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.210102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.210102 (E_RNA) where: Base-Base interactions energy: -217.068 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.619 local terms energy: -97.522965 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -10.061 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -117.460475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.460475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.460475 (E_RNA) where: Base-Base interactions energy: -46.595 where: short stacking energy: -38.370 Base-Backbone interact. energy: -0.034 local terms energy: -70.831725 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -136.677631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.677631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.677631 (E_RNA) where: Base-Base interactions energy: -70.296 where: short stacking energy: -46.563 Base-Backbone interact. energy: -0.305 local terms energy: -66.076854 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -379.629477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.629477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.629477 (E_RNA) where: Base-Base interactions energy: -261.429 where: short stacking energy: -109.436 Base-Backbone interact. energy: -1.496 local terms energy: -116.704485 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -32.320 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -379.388724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.388724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.388724 (E_RNA) where: Base-Base interactions energy: -270.041 where: short stacking energy: -119.495 Base-Backbone interact. energy: -0.033 local terms energy: -109.314626 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -36.546 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -365.729668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.729668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.729668 (E_RNA) where: Base-Base interactions energy: -250.294 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.008 local terms energy: -115.427606 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -350.937033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.937033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.937033 (E_RNA) where: Base-Base interactions energy: -236.612 where: short stacking energy: -102.071 Base-Backbone interact. energy: -0.674 local terms energy: -113.650754 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -15.139 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: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -337.829993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.829993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.829993 (E_RNA) where: Base-Base interactions energy: -235.313 where: short stacking energy: -96.455 Base-Backbone interact. energy: 1.702 local terms energy: -104.218726 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -342.981215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.981215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.981215 (E_RNA) where: Base-Base interactions energy: -243.192 where: short stacking energy: -107.236 Base-Backbone interact. energy: -0.002 local terms energy: -99.786291 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -31.984 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -331.247708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.247708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.247708 (E_RNA) where: Base-Base interactions energy: -231.741 where: short stacking energy: -92.146 Base-Backbone interact. energy: -0.121 local terms energy: -99.385277 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -26.025 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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -321.365825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.365825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.365825 (E_RNA) where: Base-Base interactions energy: -233.479 where: short stacking energy: -92.798 Base-Backbone interact. energy: 4.969 local terms energy: -92.855706 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -125.186412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.186412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.186412 (E_RNA) where: Base-Base interactions energy: -62.044 where: short stacking energy: -59.680 Base-Backbone interact. energy: -0.067 local terms energy: -63.075044 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -106.449197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449197 (E_RNA) where: Base-Base interactions energy: -39.866 where: short stacking energy: -39.542 Base-Backbone interact. energy: -0.701 local terms energy: -65.882539 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -381.501041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.501041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.501041 (E_RNA) where: Base-Base interactions energy: -258.388 where: short stacking energy: -114.768 Base-Backbone interact. energy: 0.282 local terms energy: -123.395653 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -386.749631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.749631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.749631 (E_RNA) where: Base-Base interactions energy: -265.830 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.223 local terms energy: -120.697186 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -378.847995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.847995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.847995 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -113.898 Base-Backbone interact. energy: 1.981 local terms energy: -119.836579 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -349.260560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.260560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.260560 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -101.012 Base-Backbone interact. energy: 1.293 local terms energy: -99.598648 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -25.752 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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -348.883999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.883999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.883999 (E_RNA) where: Base-Base interactions energy: -244.670 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.069 local terms energy: -104.145586 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -336.531479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.531479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.531479 (E_RNA) where: Base-Base interactions energy: -236.624 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.150 local terms energy: -99.757369 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -342.542721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.542721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.542721 (E_RNA) where: Base-Base interactions energy: -238.901 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.017 local terms energy: -103.625258 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -317.099183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.099183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.099183 (E_RNA) where: Base-Base interactions energy: -227.643 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.099 local terms energy: -89.357758 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -9.197 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -118.120806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.120806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.120806 (E_RNA) where: Base-Base interactions energy: -49.710 where: short stacking energy: -43.716 Base-Backbone interact. energy: 0.407 local terms energy: -68.818104 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -118.900458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.900458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.900458 (E_RNA) where: Base-Base interactions energy: -43.124 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.638 local terms energy: -75.137924 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -399.259573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.259573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.259573 (E_RNA) where: Base-Base interactions energy: -274.463 where: short stacking energy: -122.855 Base-Backbone interact. energy: -0.862 local terms energy: -123.934251 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -33.994 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: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -384.488465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.488465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.488465 (E_RNA) where: Base-Base interactions energy: -258.853 where: short stacking energy: -117.120 Base-Backbone interact. energy: -0.253 local terms energy: -125.382437 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -351.198844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.198844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.198844 (E_RNA) where: Base-Base interactions energy: -243.338 where: short stacking energy: -100.598 Base-Backbone interact. energy: -1.054 local terms energy: -106.806675 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -356.599643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.599643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.599643 (E_RNA) where: Base-Base interactions energy: -250.522 where: short stacking energy: -109.233 Base-Backbone interact. energy: -0.010 local terms energy: -106.067458 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -14.869 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -338.510483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.510483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.510483 (E_RNA) where: Base-Base interactions energy: -243.392 where: short stacking energy: -93.831 Base-Backbone interact. energy: -0.118 local terms energy: -95.000623 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -11.467 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: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -348.795153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.795153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.795153 (E_RNA) where: Base-Base interactions energy: -253.747 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.419 local terms energy: -94.629415 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -327.750800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.750800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.750800 (E_RNA) where: Base-Base interactions energy: -231.339 where: short stacking energy: -92.171 Base-Backbone interact. energy: -1.361 local terms energy: -95.051400 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -345.020084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.020084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.020084 (E_RNA) where: Base-Base interactions energy: -231.076 where: short stacking energy: -96.957 Base-Backbone interact. energy: -1.134 local terms energy: -112.810265 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -122.632835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.632835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.632835 (E_RNA) where: Base-Base interactions energy: -60.477 where: short stacking energy: -49.537 Base-Backbone interact. energy: -1.091 local terms energy: -61.064767 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -3.754 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -103.650907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.650907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.650907 (E_RNA) where: Base-Base interactions energy: -43.315 where: short stacking energy: -21.805 Base-Backbone interact. energy: 0.530 local terms energy: -60.866007 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: 4.066 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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -381.078973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.078973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.078973 (E_RNA) where: Base-Base interactions energy: -268.318 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.642 local terms energy: -112.118706 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -376.247269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.247269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.247269 (E_RNA) where: Base-Base interactions energy: -260.781 where: short stacking energy: -107.833 Base-Backbone interact. energy: -0.849 local terms energy: -114.616794 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -365.733750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.733750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.733750 (E_RNA) where: Base-Base interactions energy: -257.248 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.121 local terms energy: -108.364176 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -31.192 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: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -355.322620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.322620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.322620 (E_RNA) where: Base-Base interactions energy: -250.585 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.092 local terms energy: -104.645619 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -366.426244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.426244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.426244 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -107.605 Base-Backbone interact. energy: -0.409 local terms energy: -113.723975 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -345.670741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.670741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.670741 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -103.113 Base-Backbone interact. energy: -0.002 local terms energy: -99.188987 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -323.000720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.000720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.000720 (E_RNA) where: Base-Base interactions energy: -227.879 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.375 local terms energy: -94.747053 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -288.874804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.874804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.874804 (E_RNA) where: Base-Base interactions energy: -207.245 where: short stacking energy: -80.956 Base-Backbone interact. energy: 0.734 local terms energy: -82.363999 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -17.224 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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -124.257865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.257865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.257865 (E_RNA) where: Base-Base interactions energy: -48.088 where: short stacking energy: -46.938 Base-Backbone interact. energy: -0.441 local terms energy: -75.729488 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -10.818 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -105.780019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.780019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.780019 (E_RNA) where: Base-Base interactions energy: -34.984 where: short stacking energy: -34.339 Base-Backbone interact. energy: -0.463 local terms energy: -70.333381 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: 4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -383.359883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.359883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.359883 (E_RNA) where: Base-Base interactions energy: -268.259 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.002 local terms energy: -115.098582 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -377.450470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.450470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.450470 (E_RNA) where: Base-Base interactions energy: -256.207 where: short stacking energy: -111.739 Base-Backbone interact. energy: -0.009 local terms energy: -121.234565 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -35.441 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -360.188301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.188301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.188301 (E_RNA) where: Base-Base interactions energy: -254.857 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.074 local terms energy: -105.256952 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -356.384766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.384766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.384766 (E_RNA) where: Base-Base interactions energy: -250.555 where: short stacking energy: -104.127 Base-Backbone interact. energy: -0.170 local terms energy: -105.659637 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -19.292 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -344.661272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.661272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.661272 (E_RNA) where: Base-Base interactions energy: -240.823 where: short stacking energy: -94.471 Base-Backbone interact. energy: 0.986 local terms energy: -104.825223 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -352.639378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.639378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.639378 (E_RNA) where: Base-Base interactions energy: -247.919 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.187 local terms energy: -104.533396 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -338.451855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.451855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.451855 (E_RNA) where: Base-Base interactions energy: -229.810 where: short stacking energy: -92.558 Base-Backbone interact. energy: 0.417 local terms energy: -109.058980 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -33.693 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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -292.015386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.015386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.015386 (E_RNA) where: Base-Base interactions energy: -194.682 where: short stacking energy: -82.554 Base-Backbone interact. energy: -0.058 local terms energy: -97.275934 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -118.909413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.909413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.909413 (E_RNA) where: Base-Base interactions energy: -46.614 where: short stacking energy: -44.682 Base-Backbone interact. energy: -0.126 local terms energy: -72.169171 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -118.707297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.707297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.707297 (E_RNA) where: Base-Base interactions energy: -66.363 where: short stacking energy: -34.761 Base-Backbone interact. energy: -0.428 local terms energy: -51.916526 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -381.407884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.407884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.407884 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -113.081 Base-Backbone interact. energy: 1.330 local terms energy: -115.585615 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -378.929657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.929657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.929657 (E_RNA) where: Base-Base interactions energy: -256.033 where: short stacking energy: -115.488 Base-Backbone interact. energy: -0.012 local terms energy: -122.885548 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -362.281319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.281319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.281319 (E_RNA) where: Base-Base interactions energy: -250.396 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.047 local terms energy: -111.838129 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -33.388 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: 121 Temperature: 1.050000 Total energy: -355.088672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.088672 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -93.897 Base-Backbone interact. energy: -1.233 local terms energy: -106.136788 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -362.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.036869 (E_RNA) where: Base-Base interactions energy: -252.110 where: short stacking energy: -98.898 Base-Backbone interact. energy: -0.114 local terms energy: -109.813317 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -343.990109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.990109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.990109 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -103.470 Base-Backbone interact. energy: -0.211 local terms energy: -101.680173 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -31.984 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -345.433826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.433826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.433826 (E_RNA) where: Base-Base interactions energy: -249.411 where: short stacking energy: -101.973 Base-Backbone interact. energy: -0.617 local terms energy: -95.405708 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -30.711 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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -337.527536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.527536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.527536 (E_RNA) where: Base-Base interactions energy: -236.305 where: short stacking energy: -105.549 Base-Backbone interact. energy: -0.081 local terms energy: -101.141785 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -116.811251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.811251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.811251 (E_RNA) where: Base-Base interactions energy: -41.644 where: short stacking energy: -36.845 Base-Backbone interact. energy: -0.568 local terms energy: -74.599249 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -9.540 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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -108.151095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.151095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.151095 (E_RNA) where: Base-Base interactions energy: -39.266 where: short stacking energy: -33.495 Base-Backbone interact. energy: 0.036 local terms energy: -68.921590 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -382.963260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.963260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.963260 (E_RNA) where: Base-Base interactions energy: -266.402 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.053 local terms energy: -116.508447 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -34.365 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: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -379.708990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.708990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.708990 (E_RNA) where: Base-Base interactions energy: -255.797 where: short stacking energy: -107.761 Base-Backbone interact. energy: -1.033 local terms energy: -122.878596 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -32.869 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -368.276189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.276189 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.001 local terms energy: -119.945680 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -364.970234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.970234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.970234 (E_RNA) where: Base-Base interactions energy: -256.780 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.494 local terms energy: -107.696305 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -34.247 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -352.763809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.763809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.763809 (E_RNA) where: Base-Base interactions energy: -242.714 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.163 local terms energy: -109.886743 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -343.877892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.877892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.877892 (E_RNA) where: Base-Base interactions energy: -246.429 where: short stacking energy: -93.069 Base-Backbone interact. energy: 0.618 local terms energy: -98.066466 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -309.510184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.510184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.510184 (E_RNA) where: Base-Base interactions energy: -212.996 where: short stacking energy: -83.339 Base-Backbone interact. energy: -0.643 local terms energy: -95.871616 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -18.293 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -325.935212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.935212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.935212 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.295 local terms energy: -89.324517 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -11.073 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -132.733533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.733533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.733533 (E_RNA) where: Base-Base interactions energy: -57.601 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.341 local terms energy: -74.790643 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -4.352 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -118.632089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.632089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.632089 (E_RNA) where: Base-Base interactions energy: -45.602 where: short stacking energy: -38.739 Base-Backbone interact. energy: -0.216 local terms energy: -72.814593 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -4.432 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -375.752831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.752831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.752831 (E_RNA) where: Base-Base interactions energy: -262.826 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.251 local terms energy: -112.676546 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -379.236047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.236047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.236047 (E_RNA) where: Base-Base interactions energy: -259.276 where: short stacking energy: -116.430 Base-Backbone interact. energy: -0.415 local terms energy: -119.544924 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.391 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -382.658017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.658017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.658017 (E_RNA) where: Base-Base interactions energy: -266.207 where: short stacking energy: -113.454 Base-Backbone interact. energy: -0.233 local terms energy: -116.218396 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -361.161695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.161695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.161695 (E_RNA) where: Base-Base interactions energy: -252.287 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.037 local terms energy: -108.837269 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -344.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.076774 (E_RNA) where: Base-Base interactions energy: -235.772 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.043 local terms energy: -108.262342 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -348.346236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.346236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.346236 (E_RNA) where: Base-Base interactions energy: -240.443 where: short stacking energy: -107.267 Base-Backbone interact. energy: -0.019 local terms energy: -107.883943 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -328.491250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.491250 (E_RNA) where: Base-Base interactions energy: -224.897 where: short stacking energy: -87.644 Base-Backbone interact. energy: 4.192 local terms energy: -107.786251 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -14.109 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -323.632716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.632716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.632716 (E_RNA) where: Base-Base interactions energy: -229.363 where: short stacking energy: -88.072 Base-Backbone interact. energy: 3.520 local terms energy: -97.790140 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -137.734780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.734780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.734780 (E_RNA) where: Base-Base interactions energy: -59.525 where: short stacking energy: -50.213 Base-Backbone interact. energy: 0.058 local terms energy: -78.268146 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -126.869430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.869430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.869430 (E_RNA) where: Base-Base interactions energy: -59.982 where: short stacking energy: -39.478 Base-Backbone interact. energy: -0.071 local terms energy: -66.816588 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -11.209 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -386.664926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.664926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.664926 (E_RNA) where: Base-Base interactions energy: -268.810 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.316 local terms energy: -117.538287 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -377.747712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.747712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.747712 (E_RNA) where: Base-Base interactions energy: -260.637 where: short stacking energy: -106.081 Base-Backbone interact. energy: -0.103 local terms energy: -117.007723 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -35.248 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -363.873825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.873825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.873825 (E_RNA) where: Base-Base interactions energy: -246.638 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.001 local terms energy: -117.234830 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -32.887 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -368.955861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.955861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.955861 (E_RNA) where: Base-Base interactions energy: -250.098 where: short stacking energy: -110.274 Base-Backbone interact. energy: 0.404 local terms energy: -119.261936 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -35.845 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -356.235041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.235041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.235041 (E_RNA) where: Base-Base interactions energy: -249.429 where: short stacking energy: -103.432 Base-Backbone interact. energy: -0.764 local terms energy: -106.042207 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -347.095108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.095108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.095108 (E_RNA) where: Base-Base interactions energy: -237.332 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.272 local terms energy: -109.491641 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -17.723 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -325.403378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.403378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403378 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -79.890 Base-Backbone interact. energy: -0.456 local terms energy: -98.698307 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -344.744115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.744115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.744115 (E_RNA) where: Base-Base interactions energy: -243.032 where: short stacking energy: -107.983 Base-Backbone interact. energy: -0.515 local terms energy: -101.197088 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -114.732613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.732613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.732613 (E_RNA) where: Base-Base interactions energy: -50.513 where: short stacking energy: -42.710 Base-Backbone interact. energy: -0.142 local terms energy: -64.077790 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -7.381 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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -114.835310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.835310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.835310 (E_RNA) where: Base-Base interactions energy: -55.954 where: short stacking energy: -51.238 Base-Backbone interact. energy: -0.302 local terms energy: -58.579385 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: 0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -383.383160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.383160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.383160 (E_RNA) where: Base-Base interactions energy: -262.296 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.876 local terms energy: -120.211143 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -383.813811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.813811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.813811 (E_RNA) where: Base-Base interactions energy: -258.254 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.003 local terms energy: -125.557165 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -363.476597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.476597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.476597 (E_RNA) where: Base-Base interactions energy: -249.841 where: short stacking energy: -106.654 Base-Backbone interact. energy: 1.637 local terms energy: -115.272386 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -365.509012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.509012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.509012 (E_RNA) where: Base-Base interactions energy: -250.543 where: short stacking energy: -103.532 Base-Backbone interact. energy: -0.012 local terms energy: -114.954055 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -351.524940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.524940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.524940 (E_RNA) where: Base-Base interactions energy: -237.012 where: short stacking energy: -91.986 Base-Backbone interact. energy: -0.659 local terms energy: -113.854146 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -33.756 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -351.044755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.044755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.044755 (E_RNA) where: Base-Base interactions energy: -242.747 where: short stacking energy: -103.870 Base-Backbone interact. energy: -0.622 local terms energy: -107.675723 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -334.096419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.096419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.096419 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -91.134 Base-Backbone interact. energy: 1.228 local terms energy: -101.866067 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -336.081227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.081227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.081227 (E_RNA) where: Base-Base interactions energy: -239.300 where: short stacking energy: -103.494 Base-Backbone interact. energy: 0.805 local terms energy: -97.587016 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -153.143395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.143395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.143395 (E_RNA) where: Base-Base interactions energy: -83.184 where: short stacking energy: -43.737 Base-Backbone interact. energy: -0.390 local terms energy: -69.569649 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: 0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -112.655247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.655247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.655247 (E_RNA) where: Base-Base interactions energy: -38.577 where: short stacking energy: -38.577 Base-Backbone interact. energy: 0.125 local terms energy: -74.203931 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -383.760815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.760815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.760815 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.000 local terms energy: -121.516905 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -385.110784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.110784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.110784 (E_RNA) where: Base-Base interactions energy: -264.818 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.287 local terms energy: -120.006293 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.397 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -377.223180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.223180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.223180 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -113.068 Base-Backbone interact. energy: -0.280 local terms energy: -120.001078 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -350.739160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.739160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.739160 (E_RNA) where: Base-Base interactions energy: -248.348 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.201 local terms energy: -102.190135 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -15.890 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: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -359.311672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.311672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.311672 (E_RNA) where: Base-Base interactions energy: -246.916 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.197 local terms energy: -112.199192 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -333.395081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.395081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.395081 (E_RNA) where: Base-Base interactions energy: -238.434 where: short stacking energy: -101.540 Base-Backbone interact. energy: -0.477 local terms energy: -94.484230 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -328.175405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.175405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.175405 (E_RNA) where: Base-Base interactions energy: -224.258 where: short stacking energy: -80.728 Base-Backbone interact. energy: 1.044 local terms energy: -104.961527 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -22.682 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -326.993168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.993168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.993168 (E_RNA) where: Base-Base interactions energy: -229.387 where: short stacking energy: -95.332 Base-Backbone interact. energy: -0.096 local terms energy: -97.509978 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -28.125 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -162.120338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.120338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.120338 (E_RNA) where: Base-Base interactions energy: -94.320 where: short stacking energy: -54.661 Base-Backbone interact. energy: -0.303 local terms energy: -67.497603 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -119.025429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.025429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.025429 (E_RNA) where: Base-Base interactions energy: -51.682 where: short stacking energy: -30.997 Base-Backbone interact. energy: 1.157 local terms energy: -68.500373 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: 1.902 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: 127 Temperature: 0.900000 Total energy: -387.351399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.351399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.351399 (E_RNA) where: Base-Base interactions energy: -261.095 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.124 local terms energy: -126.132732 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -382.352814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.352814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.352814 (E_RNA) where: Base-Base interactions energy: -258.907 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.559 local terms energy: -122.886828 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -375.526634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.526634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.526634 (E_RNA) where: Base-Base interactions energy: -254.089 where: short stacking energy: -115.089 Base-Backbone interact. energy: -1.348 local terms energy: -120.089455 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -366.530383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.530383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.530383 (E_RNA) where: Base-Base interactions energy: -252.707 where: short stacking energy: -109.638 Base-Backbone interact. energy: -0.003 local terms energy: -113.820696 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -365.291136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.291136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.291136 (E_RNA) where: Base-Base interactions energy: -255.745 where: short stacking energy: -106.117 Base-Backbone interact. energy: -0.377 local terms energy: -109.169130 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -32.621 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -334.982017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.982017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.982017 (E_RNA) where: Base-Base interactions energy: -232.077 where: short stacking energy: -88.531 Base-Backbone interact. energy: -2.051 local terms energy: -100.854796 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -329.272808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.272808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.272808 (E_RNA) where: Base-Base interactions energy: -226.470 where: short stacking energy: -103.198 Base-Backbone interact. energy: -0.697 local terms energy: -102.105414 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -345.107599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.107599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.107599 (E_RNA) where: Base-Base interactions energy: -231.226 where: short stacking energy: -100.510 Base-Backbone interact. energy: -0.387 local terms energy: -113.494206 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -107.744864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.744864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.744864 (E_RNA) where: Base-Base interactions energy: -44.756 where: short stacking energy: -34.894 Base-Backbone interact. energy: 0.402 local terms energy: -63.390643 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: 3.167 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: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -106.944703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.944703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.944703 (E_RNA) where: Base-Base interactions energy: -40.598 where: short stacking energy: -33.671 Base-Backbone interact. energy: 3.261 local terms energy: -69.607903 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -387.721489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.721489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.721489 (E_RNA) where: Base-Base interactions energy: -276.266 where: short stacking energy: -121.523 Base-Backbone interact. energy: 0.427 local terms energy: -111.882298 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -379.422877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.422877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.422877 (E_RNA) where: Base-Base interactions energy: -258.720 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.082 local terms energy: -120.620864 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -369.958136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.958136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.958136 (E_RNA) where: Base-Base interactions energy: -257.652 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.350 local terms energy: -111.956558 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -32.405 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -363.308810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.308810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.308810 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.001 local terms energy: -106.188441 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -364.225317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.225317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.225317 (E_RNA) where: Base-Base interactions energy: -246.124 where: short stacking energy: -109.073 Base-Backbone interact. energy: -1.389 local terms energy: -116.712244 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -339.724170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.724170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.724170 (E_RNA) where: Base-Base interactions energy: -237.608 where: short stacking energy: -99.796 Base-Backbone interact. energy: -0.668 local terms energy: -101.448278 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -323.447484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.447484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.447484 (E_RNA) where: Base-Base interactions energy: -220.221 where: short stacking energy: -89.352 Base-Backbone interact. energy: -1.648 local terms energy: -101.579004 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -325.287110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.287110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.287110 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -88.677 Base-Backbone interact. energy: 1.351 local terms energy: -95.130875 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -128.403391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.403391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.403391 (E_RNA) where: Base-Base interactions energy: -56.372 where: short stacking energy: -21.416 Base-Backbone interact. energy: -1.152 local terms energy: -70.879622 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -111.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.446269 (E_RNA) where: Base-Base interactions energy: -50.335 where: short stacking energy: -42.378 Base-Backbone interact. energy: -0.453 local terms energy: -60.658150 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -7.512 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -389.013830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.013830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.013830 (E_RNA) where: Base-Base interactions energy: -262.871 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.296 local terms energy: -125.847212 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -373.159836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.159836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.159836 (E_RNA) where: Base-Base interactions energy: -249.878 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.157 local terms energy: -123.124678 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -374.766166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.766166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.766166 (E_RNA) where: Base-Base interactions energy: -254.918 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.977 local terms energy: -118.870825 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -34.190 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -360.071992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.071992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.071992 (E_RNA) where: Base-Base interactions energy: -252.076 where: short stacking energy: -101.176 Base-Backbone interact. energy: -0.583 local terms energy: -107.412925 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -370.768627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.768627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.768627 (E_RNA) where: Base-Base interactions energy: -257.301 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.524 local terms energy: -112.943843 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -342.085094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.085094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.085094 (E_RNA) where: Base-Base interactions energy: -231.080 where: short stacking energy: -88.822 Base-Backbone interact. energy: -0.001 local terms energy: -111.004022 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -28.011 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -323.993818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.993818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.993818 (E_RNA) where: Base-Base interactions energy: -239.081 where: short stacking energy: -97.138 Base-Backbone interact. energy: -0.137 local terms energy: -84.775835 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -24.857 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: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -339.789560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.789560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.789560 (E_RNA) where: Base-Base interactions energy: -239.325 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.564 local terms energy: -99.900616 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -113.721070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.721070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.721070 (E_RNA) where: Base-Base interactions energy: -46.224 where: short stacking energy: -40.767 Base-Backbone interact. energy: -0.040 local terms energy: -67.456330 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -11.143 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -128.505623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.505623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.505623 (E_RNA) where: Base-Base interactions energy: -57.117 where: short stacking energy: -43.357 Base-Backbone interact. energy: -0.412 local terms energy: -70.976371 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -386.723780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.723780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.723780 (E_RNA) where: Base-Base interactions energy: -267.263 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.373 local terms energy: -119.088095 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -369.911639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.911639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.911639 (E_RNA) where: Base-Base interactions energy: -260.862 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.726 local terms energy: -108.324138 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -373.389570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.389570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.389570 (E_RNA) where: Base-Base interactions energy: -255.647 where: short stacking energy: -111.597 Base-Backbone interact. energy: -1.267 local terms energy: -116.475636 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -370.104308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.104308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.104308 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.026 local terms energy: -112.868228 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -353.362738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.362738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.362738 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -101.551 Base-Backbone interact. energy: -0.375 local terms energy: -106.953113 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -351.145207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.145207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.145207 (E_RNA) where: Base-Base interactions energy: -241.697 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.141 local terms energy: -109.307103 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -325.097113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.097113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.097113 (E_RNA) where: Base-Base interactions energy: -220.874 where: short stacking energy: -99.076 Base-Backbone interact. energy: -0.318 local terms energy: -103.904605 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -18.769 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -311.227693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.227693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.227693 (E_RNA) where: Base-Base interactions energy: -212.576 where: short stacking energy: -94.639 Base-Backbone interact. energy: -0.009 local terms energy: -98.642786 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -125.688105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.688105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.688105 (E_RNA) where: Base-Base interactions energy: -69.512 where: short stacking energy: -47.794 Base-Backbone interact. energy: 0.150 local terms energy: -56.326755 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -10.212 flat angles C4'-P-C4' energy: -10.616 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -107.454993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.454993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.454993 (E_RNA) where: Base-Base interactions energy: -46.813 where: short stacking energy: -41.291 Base-Backbone interact. energy: -0.201 local terms energy: -60.440833 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -6.269 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: 131 Temperature: 0.900000 Total energy: -375.841177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.841177 (E_RNA) where: Base-Base interactions energy: -264.223 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.162 local terms energy: -111.455921 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -375.750209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.750209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.750209 (E_RNA) where: Base-Base interactions energy: -252.873 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.708 local terms energy: -122.169193 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -368.856107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.856107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.856107 (E_RNA) where: Base-Base interactions energy: -255.144 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.070 local terms energy: -113.642109 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.736 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: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -357.198469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.198469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.198469 (E_RNA) where: Base-Base interactions energy: -234.713 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.079 local terms energy: -122.405952 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -32.135 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: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -363.553449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.553449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.553449 (E_RNA) where: Base-Base interactions energy: -242.322 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.001 local terms energy: -121.230224 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -344.806064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.806064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.806064 (E_RNA) where: Base-Base interactions energy: -236.612 where: short stacking energy: -108.458 Base-Backbone interact. energy: -0.002 local terms energy: -108.191580 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -31.041 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -335.036091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.036091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.036091 (E_RNA) where: Base-Base interactions energy: -230.360 where: short stacking energy: -108.005 Base-Backbone interact. energy: -0.282 local terms energy: -104.394211 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -332.750693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.750693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.750693 (E_RNA) where: Base-Base interactions energy: -231.586 where: short stacking energy: -88.989 Base-Backbone interact. energy: 0.478 local terms energy: -101.641956 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -130.336620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.336620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.336620 (E_RNA) where: Base-Base interactions energy: -59.763 where: short stacking energy: -43.790 Base-Backbone interact. energy: -0.119 local terms energy: -70.455443 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: 0.296 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -108.842157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.842157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.842157 (E_RNA) where: Base-Base interactions energy: -37.832 where: short stacking energy: -37.252 Base-Backbone interact. energy: -0.479 local terms energy: -70.531360 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -392.878119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.878119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.878119 (E_RNA) where: Base-Base interactions energy: -269.530 where: short stacking energy: -114.710 Base-Backbone interact. energy: -0.198 local terms energy: -123.150284 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -372.965756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.965756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.965756 (E_RNA) where: Base-Base interactions energy: -265.331 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.002 local terms energy: -107.632711 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -31.843 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -366.944552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.944552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.944552 (E_RNA) where: Base-Base interactions energy: -250.299 where: short stacking energy: -108.828 Base-Backbone interact. energy: -1.453 local terms energy: -115.192675 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -361.191270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.191270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.191270 (E_RNA) where: Base-Base interactions energy: -250.202 where: short stacking energy: -108.985 Base-Backbone interact. energy: -0.450 local terms energy: -110.538939 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -350.200118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.200118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.200118 (E_RNA) where: Base-Base interactions energy: -238.610 where: short stacking energy: -106.888 Base-Backbone interact. energy: -0.333 local terms energy: -111.257847 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -348.769723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769723 (E_RNA) where: Base-Base interactions energy: -229.867 where: short stacking energy: -107.872 Base-Backbone interact. energy: -0.723 local terms energy: -118.180172 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -358.239955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.239955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.239955 (E_RNA) where: Base-Base interactions energy: -243.213 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.513 local terms energy: -114.513323 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -332.820703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.820703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.820703 (E_RNA) where: Base-Base interactions energy: -228.223 where: short stacking energy: -111.779 Base-Backbone interact. energy: -0.004 local terms energy: -104.593573 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -120.374857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.374857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.374857 (E_RNA) where: Base-Base interactions energy: -46.701 where: short stacking energy: -43.259 Base-Backbone interact. energy: -0.123 local terms energy: -73.550581 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -128.256880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.256880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.256880 (E_RNA) where: Base-Base interactions energy: -68.786 where: short stacking energy: -38.751 Base-Backbone interact. energy: -0.224 local terms energy: -59.246094 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: 0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -390.275155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.275155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.275155 (E_RNA) where: Base-Base interactions energy: -265.332 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.347 local terms energy: -124.596147 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -368.807131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.807131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.807131 (E_RNA) where: Base-Base interactions energy: -258.808 where: short stacking energy: -112.069 Base-Backbone interact. energy: 0.120 local terms energy: -110.119464 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -365.563463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.563463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.563463 (E_RNA) where: Base-Base interactions energy: -256.250 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.001 local terms energy: -109.312886 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -354.593968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.593968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.593968 (E_RNA) where: Base-Base interactions energy: -244.619 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.439 local terms energy: -109.535969 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -360.717694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.717694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.717694 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -109.773 Base-Backbone interact. energy: -0.001 local terms energy: -109.969679 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -33.390 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -343.319482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.319482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.319482 (E_RNA) where: Base-Base interactions energy: -230.006 where: short stacking energy: -93.874 Base-Backbone interact. energy: -0.704 local terms energy: -112.609526 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -30.046 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -341.954763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.954763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.954763 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -105.123 Base-Backbone interact. energy: -0.017 local terms energy: -111.950593 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -34.321 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -331.105848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.105848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.105848 (E_RNA) where: Base-Base interactions energy: -227.117 where: short stacking energy: -97.997 Base-Backbone interact. energy: -1.475 local terms energy: -102.513177 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -131.163671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.163671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.163671 (E_RNA) where: Base-Base interactions energy: -51.071 where: short stacking energy: -47.425 Base-Backbone interact. energy: 1.045 local terms energy: -81.137529 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -104.994218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.994218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.994218 (E_RNA) where: Base-Base interactions energy: -39.176 where: short stacking energy: -28.417 Base-Backbone interact. energy: 1.785 local terms energy: -67.603153 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -380.296665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.296665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.296665 (E_RNA) where: Base-Base interactions energy: -270.068 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.006 local terms energy: -110.223121 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -379.923539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.923539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.923539 (E_RNA) where: Base-Base interactions energy: -258.964 where: short stacking energy: -109.179 Base-Backbone interact. energy: -0.013 local terms energy: -120.946462 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -33.823 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -373.786569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.786569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.786569 (E_RNA) where: Base-Base interactions energy: -268.092 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.580 local terms energy: -105.114232 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -359.884702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.884702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.884702 (E_RNA) where: Base-Base interactions energy: -241.924 where: short stacking energy: -100.566 Base-Backbone interact. energy: -0.010 local terms energy: -117.950655 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -363.780197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.780197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.780197 (E_RNA) where: Base-Base interactions energy: -250.002 where: short stacking energy: -109.787 Base-Backbone interact. energy: -0.824 local terms energy: -112.953985 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -35.351 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: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -339.391498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.391498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.391498 (E_RNA) where: Base-Base interactions energy: -238.742 where: short stacking energy: -91.312 Base-Backbone interact. energy: -1.102 local terms energy: -99.547885 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -31.635 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -350.352190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.352190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.352190 (E_RNA) where: Base-Base interactions energy: -251.111 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.172 local terms energy: -99.069922 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -30.550 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -321.194388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.194388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.194388 (E_RNA) where: Base-Base interactions energy: -225.772 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.002 local terms energy: -95.420245 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -27.304 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -113.351974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.351974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.351974 (E_RNA) where: Base-Base interactions energy: -49.630 where: short stacking energy: -34.375 Base-Backbone interact. energy: -0.675 local terms energy: -63.046273 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -115.300932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.300932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.300932 (E_RNA) where: Base-Base interactions energy: -48.217 where: short stacking energy: -45.692 Base-Backbone interact. energy: -1.186 local terms energy: -65.897764 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -384.975956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.975956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975956 (E_RNA) where: Base-Base interactions energy: -264.380 where: short stacking energy: -116.720 Base-Backbone interact. energy: 1.268 local terms energy: -121.864190 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -375.419040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.419040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.419040 (E_RNA) where: Base-Base interactions energy: -263.913 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.220 local terms energy: -111.285505 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -373.995385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.995385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.995385 (E_RNA) where: Base-Base interactions energy: -251.113 where: short stacking energy: -101.591 Base-Backbone interact. energy: -1.356 local terms energy: -121.527200 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -32.927 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: 135 Temperature: 1.050000 Total energy: -367.272741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.272741 (E_RNA) where: Base-Base interactions energy: -257.107 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.039 local terms energy: -110.127057 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -356.584978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.584978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.584978 (E_RNA) where: Base-Base interactions energy: -248.730 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.918 local terms energy: -106.936815 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -35.668 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -347.401888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.401888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.401888 (E_RNA) where: Base-Base interactions energy: -247.504 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.414 local terms energy: -99.483558 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -35.690 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: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -331.927438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.927438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.927438 (E_RNA) where: Base-Base interactions energy: -233.711 where: short stacking energy: -87.435 Base-Backbone interact. energy: -0.791 local terms energy: -97.425841 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -315.978826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.978826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.978826 (E_RNA) where: Base-Base interactions energy: -211.544 where: short stacking energy: -94.846 Base-Backbone interact. energy: -0.049 local terms energy: -104.386119 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -118.668358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.668358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.668358 (E_RNA) where: Base-Base interactions energy: -51.248 where: short stacking energy: -35.794 Base-Backbone interact. energy: -0.301 local terms energy: -67.119295 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: 0.712 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -109.406511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.406511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.406511 (E_RNA) where: Base-Base interactions energy: -40.948 where: short stacking energy: -36.192 Base-Backbone interact. energy: -0.193 local terms energy: -68.266179 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -391.245516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.245516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.245516 (E_RNA) where: Base-Base interactions energy: -268.667 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.435 local terms energy: -122.143484 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -35.509 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: 136 Temperature: 0.950000 Total energy: -380.067802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.067802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.067802 (E_RNA) where: Base-Base interactions energy: -263.152 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.017 local terms energy: -116.898756 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -367.123853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.123853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.123853 (E_RNA) where: Base-Base interactions energy: -251.403 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.789 local terms energy: -114.932029 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -30.822 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -359.705564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.705564 (E_RNA) where: Base-Base interactions energy: -250.784 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.063 local terms energy: -108.858573 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -31.277 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -353.289137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.289137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.289137 (E_RNA) where: Base-Base interactions energy: -252.496 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.297 local terms energy: -100.496364 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -348.496345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.496345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.496345 (E_RNA) where: Base-Base interactions energy: -254.373 where: short stacking energy: -101.802 Base-Backbone interact. energy: -0.439 local terms energy: -93.684430 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -333.537570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.537570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.537570 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.245 local terms energy: -100.593679 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -328.318742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.318742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.318742 (E_RNA) where: Base-Base interactions energy: -223.268 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.282 local terms energy: -104.768824 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -120.176883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.176883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.176883 (E_RNA) where: Base-Base interactions energy: -49.109 where: short stacking energy: -37.071 Base-Backbone interact. energy: -0.250 local terms energy: -70.817926 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -118.349575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.349575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.349575 (E_RNA) where: Base-Base interactions energy: -53.837 where: short stacking energy: -42.789 Base-Backbone interact. energy: 0.597 local terms energy: -65.110049 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -388.057039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.057039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.057039 (E_RNA) where: Base-Base interactions energy: -274.262 where: short stacking energy: -108.832 Base-Backbone interact. energy: -1.138 local terms energy: -112.656976 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -381.810530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.810530 (E_RNA) where: Base-Base interactions energy: -266.292 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.034 local terms energy: -115.485151 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -29.073 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -368.260892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.260892 (E_RNA) where: Base-Base interactions energy: -260.891 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.253 local terms energy: -107.116670 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -360.977653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.977653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.977653 (E_RNA) where: Base-Base interactions energy: -247.917 where: short stacking energy: -109.344 Base-Backbone interact. energy: 0.075 local terms energy: -113.135959 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -346.070211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.070211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.070211 (E_RNA) where: Base-Base interactions energy: -235.033 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.139 local terms energy: -110.897902 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -342.911247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.911247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.911247 (E_RNA) where: Base-Base interactions energy: -238.778 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.658 local terms energy: -103.474728 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -337.647742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.647742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.647742 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.046 local terms energy: -99.863157 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -344.992610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.992610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.992610 (E_RNA) where: Base-Base interactions energy: -242.605 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.588 local terms energy: -101.799436 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -123.958037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.958037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.958037 (E_RNA) where: Base-Base interactions energy: -66.473 where: short stacking energy: -54.582 Base-Backbone interact. energy: 0.061 local terms energy: -57.546473 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -6.502 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -105.145907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.145907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.145907 (E_RNA) where: Base-Base interactions energy: -38.507 where: short stacking energy: -31.376 Base-Backbone interact. energy: -1.641 local terms energy: -64.997320 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -1.151 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: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -384.596784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.596784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.596784 (E_RNA) where: Base-Base interactions energy: -273.988 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.743 local terms energy: -109.866205 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -385.417899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.417899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.417899 (E_RNA) where: Base-Base interactions energy: -256.345 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.487 local terms energy: -128.585688 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -366.264318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.264318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.264318 (E_RNA) where: Base-Base interactions energy: -259.255 where: short stacking energy: -103.350 Base-Backbone interact. energy: 0.546 local terms energy: -107.556117 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -371.028112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.028112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.028112 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.002 local terms energy: -112.233061 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.231 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -350.383438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.383438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.383438 (E_RNA) where: Base-Base interactions energy: -232.599 where: short stacking energy: -102.326 Base-Backbone interact. energy: -0.311 local terms energy: -117.473454 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -338.201666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.201666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.201666 (E_RNA) where: Base-Base interactions energy: -242.429 where: short stacking energy: -92.045 Base-Backbone interact. energy: -0.707 local terms energy: -95.065934 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -30.065 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -347.863110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.863110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.863110 (E_RNA) where: Base-Base interactions energy: -241.489 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.001 local terms energy: -106.372624 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -327.573518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.573518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.573518 (E_RNA) where: Base-Base interactions energy: -232.671 where: short stacking energy: -89.427 Base-Backbone interact. energy: -0.035 local terms energy: -94.867399 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -114.209639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.209639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.209639 (E_RNA) where: Base-Base interactions energy: -41.638 where: short stacking energy: -39.553 Base-Backbone interact. energy: 0.994 local terms energy: -73.565579 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: 2.106 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -135.543204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.543204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.543204 (E_RNA) where: Base-Base interactions energy: -73.883 where: short stacking energy: -35.476 Base-Backbone interact. energy: -0.188 local terms energy: -61.472324 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -384.965600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.965600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.965600 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.002 local terms energy: -124.084763 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -34.715 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -360.737955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.737955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.737955 (E_RNA) where: Base-Base interactions energy: -244.120 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.018 local terms energy: -116.600277 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -370.281333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.281333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.281333 (E_RNA) where: Base-Base interactions energy: -246.489 where: short stacking energy: -117.510 Base-Backbone interact. energy: -0.516 local terms energy: -123.276385 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -359.616614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.616614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.616614 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -100.744 Base-Backbone interact. energy: -0.050 local terms energy: -112.688124 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -28.795 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -347.035809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.035809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.035809 (E_RNA) where: Base-Base interactions energy: -240.111 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.056 local terms energy: -106.868859 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -356.852949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.852949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.852949 (E_RNA) where: Base-Base interactions energy: -244.189 where: short stacking energy: -106.606 Base-Backbone interact. energy: -0.188 local terms energy: -112.476281 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -341.244958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.244958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.244958 (E_RNA) where: Base-Base interactions energy: -238.118 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.013 local terms energy: -103.113347 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -342.771297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.771297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.771297 (E_RNA) where: Base-Base interactions energy: -228.780 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.281 local terms energy: -113.710035 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -17.197 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -106.649801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.649801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.649801 (E_RNA) where: Base-Base interactions energy: -39.574 where: short stacking energy: -36.550 Base-Backbone interact. energy: -0.383 local terms energy: -66.692229 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: 2.085 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -143.950155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.950155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.950155 (E_RNA) where: Base-Base interactions energy: -78.670 where: short stacking energy: -37.319 Base-Backbone interact. energy: -0.658 local terms energy: -64.622084 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -379.721366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.721366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.721366 (E_RNA) where: Base-Base interactions energy: -251.653 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.539 local terms energy: -127.529219 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.412 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -364.800955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.800955 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -105.429 Base-Backbone interact. energy: -0.001 local terms energy: -109.392707 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -30.265 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: 140 Temperature: 1.000000 Total energy: -367.062107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.062107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.062107 (E_RNA) where: Base-Base interactions energy: -253.749 where: short stacking energy: -104.167 Base-Backbone interact. energy: -0.493 local terms energy: -112.819960 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -365.255816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.255816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.255816 (E_RNA) where: Base-Base interactions energy: -246.105 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.009 local terms energy: -119.141608 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -357.242028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.242028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.242028 (E_RNA) where: Base-Base interactions energy: -250.076 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.299 local terms energy: -106.866630 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -332.129521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.129521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.129521 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -105.243 Base-Backbone interact. energy: -0.697 local terms energy: -97.005821 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -9.128 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -336.599030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.599030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.599030 (E_RNA) where: Base-Base interactions energy: -236.191 where: short stacking energy: -102.744 Base-Backbone interact. energy: 0.420 local terms energy: -100.828543 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -334.160215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.160215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.160215 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.002 local terms energy: -105.463087 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -33.115 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -124.797336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.797336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.797336 (E_RNA) where: Base-Base interactions energy: -59.713 where: short stacking energy: -34.307 Base-Backbone interact. energy: -0.889 local terms energy: -64.195175 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -103.075638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.075638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.075638 (E_RNA) where: Base-Base interactions energy: -27.704 where: short stacking energy: -17.646 Base-Backbone interact. energy: -0.239 local terms energy: -75.131889 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -381.524253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.524253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.524253 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.002 local terms energy: -110.523977 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -381.670755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.670755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.670755 (E_RNA) where: Base-Base interactions energy: -263.102 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.306 local terms energy: -118.262626 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -355.687465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.687465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.687465 (E_RNA) where: Base-Base interactions energy: -242.270 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.014 local terms energy: -113.403331 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -361.258905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.258905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.258905 (E_RNA) where: Base-Base interactions energy: -255.621 where: short stacking energy: -110.194 Base-Backbone interact. energy: -0.005 local terms energy: -105.633082 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -354.264587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.264587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.264587 (E_RNA) where: Base-Base interactions energy: -242.763 where: short stacking energy: -104.484 Base-Backbone interact. energy: -0.849 local terms energy: -110.652372 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -343.255329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.255329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.255329 (E_RNA) where: Base-Base interactions energy: -232.784 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.045 local terms energy: -110.426169 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -337.937237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.937237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.937237 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.004 local terms energy: -92.587176 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -14.291 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: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -323.591676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.591676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.591676 (E_RNA) where: Base-Base interactions energy: -229.131 where: short stacking energy: -86.541 Base-Backbone interact. energy: -0.048 local terms energy: -94.413177 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -143.916773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.916773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.916773 (E_RNA) where: Base-Base interactions energy: -70.709 where: short stacking energy: -42.982 Base-Backbone interact. energy: 0.257 local terms energy: -73.464130 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -102.452817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.452817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.452817 (E_RNA) where: Base-Base interactions energy: -35.958 where: short stacking energy: -32.062 Base-Backbone interact. energy: 0.949 local terms energy: -67.443462 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -381.234787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.234787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.234787 (E_RNA) where: Base-Base interactions energy: -268.728 where: short stacking energy: -112.817 Base-Backbone interact. energy: -0.490 local terms energy: -112.016918 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -373.545025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.545025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.545025 (E_RNA) where: Base-Base interactions energy: -261.146 where: short stacking energy: -108.042 Base-Backbone interact. energy: -0.149 local terms energy: -112.250469 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -34.777 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -361.777233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.777233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.777233 (E_RNA) where: Base-Base interactions energy: -248.130 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.075 local terms energy: -113.571874 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -35.060 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -344.285132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.285132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.285132 (E_RNA) where: Base-Base interactions energy: -233.178 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.419 local terms energy: -110.687868 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -350.279699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.279699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.279699 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.225 local terms energy: -113.281709 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -343.031872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.031872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.031872 (E_RNA) where: Base-Base interactions energy: -236.487 where: short stacking energy: -98.804 Base-Backbone interact. energy: 0.277 local terms energy: -106.822378 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -322.941717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.941717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.941717 (E_RNA) where: Base-Base interactions energy: -217.172 where: short stacking energy: -96.731 Base-Backbone interact. energy: -0.128 local terms energy: -105.642317 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -26.166 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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -336.566972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.566972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.566972 (E_RNA) where: Base-Base interactions energy: -229.272 where: short stacking energy: -94.732 Base-Backbone interact. energy: -1.428 local terms energy: -105.867570 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -108.410336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.410336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.410336 (E_RNA) where: Base-Base interactions energy: -46.600 where: short stacking energy: -34.377 Base-Backbone interact. energy: 2.310 local terms energy: -64.119728 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: 3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -102.276976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.276976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.276976 (E_RNA) where: Base-Base interactions energy: -35.356 where: short stacking energy: -35.249 Base-Backbone interact. energy: -1.271 local terms energy: -65.650271 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -384.643266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.643266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.643266 (E_RNA) where: Base-Base interactions energy: -260.925 where: short stacking energy: -113.589 Base-Backbone interact. energy: -0.736 local terms energy: -122.982394 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -35.169 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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -377.180887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.180887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.180887 (E_RNA) where: Base-Base interactions energy: -251.460 where: short stacking energy: -114.354 Base-Backbone interact. energy: -0.889 local terms energy: -124.831940 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -371.861238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.861238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.861238 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -109.847 Base-Backbone interact. energy: -1.067 local terms energy: -113.680028 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -344.957908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.957908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.957908 (E_RNA) where: Base-Base interactions energy: -249.340 where: short stacking energy: -96.310 Base-Backbone interact. energy: 1.168 local terms energy: -96.785416 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -359.557033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.557033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.557033 (E_RNA) where: Base-Base interactions energy: -247.004 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.014 local terms energy: -112.538966 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -326.984117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.984117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.984117 (E_RNA) where: Base-Base interactions energy: -235.593 where: short stacking energy: -93.748 Base-Backbone interact. energy: 2.569 local terms energy: -93.960811 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -16.189 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -339.033110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.033110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.033110 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -104.526 Base-Backbone interact. energy: -0.131 local terms energy: -107.541187 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -17.067 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: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -336.455591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.455591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.455591 (E_RNA) where: Base-Base interactions energy: -239.224 where: short stacking energy: -105.692 Base-Backbone interact. energy: -1.098 local terms energy: -96.133238 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -9.096 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -111.540642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.540642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.540642 (E_RNA) where: Base-Base interactions energy: -47.312 where: short stacking energy: -38.073 Base-Backbone interact. energy: 1.342 local terms energy: -65.570310 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -111.757601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.757601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.757601 (E_RNA) where: Base-Base interactions energy: -39.874 where: short stacking energy: -39.874 Base-Backbone interact. energy: -0.198 local terms energy: -71.685201 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -0.753 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: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -385.757080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.757080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.757080 (E_RNA) where: Base-Base interactions energy: -259.014 where: short stacking energy: -118.443 Base-Backbone interact. energy: -1.329 local terms energy: -125.413815 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -365.422203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.422203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.422203 (E_RNA) where: Base-Base interactions energy: -252.187 where: short stacking energy: -99.269 Base-Backbone interact. energy: -1.642 local terms energy: -111.593377 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -366.764602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.764602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.764602 (E_RNA) where: Base-Base interactions energy: -256.373 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.524 local terms energy: -109.868092 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -373.027072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.027072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.027072 (E_RNA) where: Base-Base interactions energy: -253.502 where: short stacking energy: -103.951 Base-Backbone interact. energy: -1.798 local terms energy: -117.727428 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -349.133502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.133502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.133502 (E_RNA) where: Base-Base interactions energy: -238.761 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.497 local terms energy: -109.875613 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -349.548981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.548981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.548981 (E_RNA) where: Base-Base interactions energy: -245.397 where: short stacking energy: -103.890 Base-Backbone interact. energy: -0.441 local terms energy: -103.711814 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -337.752859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.752859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.752859 (E_RNA) where: Base-Base interactions energy: -238.165 where: short stacking energy: -88.401 Base-Backbone interact. energy: -0.016 local terms energy: -99.571837 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -9.526 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: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -327.991149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.991149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.991149 (E_RNA) where: Base-Base interactions energy: -220.024 where: short stacking energy: -105.631 Base-Backbone interact. energy: -0.026 local terms energy: -107.941404 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -127.498908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.498908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.498908 (E_RNA) where: Base-Base interactions energy: -68.065 where: short stacking energy: -38.637 Base-Backbone interact. energy: -0.348 local terms energy: -59.085823 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -130.265428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.265428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.265428 (E_RNA) where: Base-Base interactions energy: -51.983 where: short stacking energy: -38.745 Base-Backbone interact. energy: -0.278 local terms energy: -78.004288 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -6.910 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: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -376.163741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.163741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.163741 (E_RNA) where: Base-Base interactions energy: -260.969 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.507 local terms energy: -114.688168 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -34.130 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -380.719482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.719482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.719482 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.455 local terms energy: -118.488103 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -363.685950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.685950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.685950 (E_RNA) where: Base-Base interactions energy: -252.156 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.514 local terms energy: -111.015331 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -349.610109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.610109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.610109 (E_RNA) where: Base-Base interactions energy: -242.354 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.557 local terms energy: -106.699179 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -28.884 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -360.895533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.895533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.895533 (E_RNA) where: Base-Base interactions energy: -245.480 where: short stacking energy: -111.188 Base-Backbone interact. energy: -1.004 local terms energy: -114.410589 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -337.402386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.402386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.402386 (E_RNA) where: Base-Base interactions energy: -237.060 where: short stacking energy: -91.385 Base-Backbone interact. energy: -0.073 local terms energy: -100.269183 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -337.820342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.820342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.820342 (E_RNA) where: Base-Base interactions energy: -231.960 where: short stacking energy: -93.398 Base-Backbone interact. energy: -0.813 local terms energy: -105.047967 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -305.991938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.991938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.991938 (E_RNA) where: Base-Base interactions energy: -211.653 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.478 local terms energy: -93.861159 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -17.299 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -121.157265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.157265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.157265 (E_RNA) where: Base-Base interactions energy: -48.505 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.133 local terms energy: -72.519131 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -103.675269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.675269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.675269 (E_RNA) where: Base-Base interactions energy: -41.855 where: short stacking energy: -28.684 Base-Backbone interact. energy: -0.811 local terms energy: -61.009566 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -0.272 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: 146 Temperature: 0.900000 Total energy: -379.747709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.747709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.747709 (E_RNA) where: Base-Base interactions energy: -261.083 where: short stacking energy: -118.437 Base-Backbone interact. energy: -0.962 local terms energy: -117.703293 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -373.752631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.752631 (E_RNA) where: Base-Base interactions energy: -255.083 where: short stacking energy: -104.860 Base-Backbone interact. energy: -0.053 local terms energy: -118.616632 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -354.977583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.977583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.977583 (E_RNA) where: Base-Base interactions energy: -240.371 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.200 local terms energy: -114.406782 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -361.440988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.440988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.440988 (E_RNA) where: Base-Base interactions energy: -245.781 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.048 local terms energy: -115.612451 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -33.135 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -362.432025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.432025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.432025 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -113.931 Base-Backbone interact. energy: 1.383 local terms energy: -107.077869 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -312.341565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.341565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.341565 (E_RNA) where: Base-Base interactions energy: -218.121 where: short stacking energy: -86.303 Base-Backbone interact. energy: -0.049 local terms energy: -94.171409 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -335.263268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.263268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.263268 (E_RNA) where: Base-Base interactions energy: -223.827 where: short stacking energy: -88.680 Base-Backbone interact. energy: -0.357 local terms energy: -111.079376 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -288.234094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.234094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.234094 (E_RNA) where: Base-Base interactions energy: -198.739 where: short stacking energy: -79.270 Base-Backbone interact. energy: -0.231 local terms energy: -89.263223 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -110.498884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.498884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.498884 (E_RNA) where: Base-Base interactions energy: -47.085 where: short stacking energy: -32.906 Base-Backbone interact. energy: -0.405 local terms energy: -63.008630 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -118.303191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.303191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.303191 (E_RNA) where: Base-Base interactions energy: -40.710 where: short stacking energy: -40.028 Base-Backbone interact. energy: 2.356 local terms energy: -79.949463 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -380.139417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.139417 (E_RNA) where: Base-Base interactions energy: -262.108 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.098 local terms energy: -117.933376 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -382.334383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.334383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.334383 (E_RNA) where: Base-Base interactions energy: -262.721 where: short stacking energy: -116.719 Base-Backbone interact. energy: -1.215 local terms energy: -118.398036 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -355.272110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.272110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.272110 (E_RNA) where: Base-Base interactions energy: -239.012 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.621 local terms energy: -115.638863 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.805 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -367.524298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.524298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.524298 (E_RNA) where: Base-Base interactions energy: -248.344 where: short stacking energy: -104.963 Base-Backbone interact. energy: -0.573 local terms energy: -118.607328 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -29.942 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -359.968830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.968830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.968830 (E_RNA) where: Base-Base interactions energy: -250.383 where: short stacking energy: -101.650 Base-Backbone interact. energy: -1.413 local terms energy: -108.173197 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -336.979096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.979096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.979096 (E_RNA) where: Base-Base interactions energy: -232.667 where: short stacking energy: -90.104 Base-Backbone interact. energy: -0.158 local terms energy: -104.154541 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -300.332841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.332841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.332841 (E_RNA) where: Base-Base interactions energy: -211.839 where: short stacking energy: -91.302 Base-Backbone interact. energy: -0.088 local terms energy: -88.405619 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -286.923326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923326 (E_RNA) where: Base-Base interactions energy: -193.881 where: short stacking energy: -87.615 Base-Backbone interact. energy: -3.303 local terms energy: -89.739219 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -20.691 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: 147 Temperature: 1.300000 Total energy: -119.448623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.448623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.448623 (E_RNA) where: Base-Base interactions energy: -48.048 where: short stacking energy: -38.266 Base-Backbone interact. energy: -0.063 local terms energy: -71.338162 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -4.798 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -115.205369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.205369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.205369 (E_RNA) where: Base-Base interactions energy: -38.365 where: short stacking energy: -35.278 Base-Backbone interact. energy: -0.206 local terms energy: -76.634205 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -378.973623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.973623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.973623 (E_RNA) where: Base-Base interactions energy: -271.488 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.042 local terms energy: -107.443733 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -382.937427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.937427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.937427 (E_RNA) where: Base-Base interactions energy: -265.264 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.194 local terms energy: -117.478748 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -33.629 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -377.035682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.035682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.035682 (E_RNA) where: Base-Base interactions energy: -255.296 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.254 local terms energy: -121.486291 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -35.377 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: 148 Temperature: 1.050000 Total energy: -355.298063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.298063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.298063 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -102.673 Base-Backbone interact. energy: -0.462 local terms energy: -114.676669 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -11.590 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -346.647105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.647105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.647105 (E_RNA) where: Base-Base interactions energy: -232.691 where: short stacking energy: -99.577 Base-Backbone interact. energy: 0.817 local terms energy: -114.773347 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -31.559 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: 148 Temperature: 1.150000 Total energy: -343.227667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.227667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.227667 (E_RNA) where: Base-Base interactions energy: -247.497 where: short stacking energy: -99.232 Base-Backbone interact. energy: -0.330 local terms energy: -95.400843 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -29.068 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -316.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.965103 (E_RNA) where: Base-Base interactions energy: -219.949 where: short stacking energy: -86.616 Base-Backbone interact. energy: -0.528 local terms energy: -96.487577 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -300.037175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.037175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.037175 (E_RNA) where: Base-Base interactions energy: -210.501 where: short stacking energy: -80.115 Base-Backbone interact. energy: -0.501 local terms energy: -89.034867 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -23.074 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -125.954223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.954223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.954223 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -39.162 Base-Backbone interact. energy: -0.175 local terms energy: -76.884696 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -3.248 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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -112.569174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.569174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.569174 (E_RNA) where: Base-Base interactions energy: -38.521 where: short stacking energy: -36.475 Base-Backbone interact. energy: 2.219 local terms energy: -76.267031 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -374.369801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.369801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.369801 (E_RNA) where: Base-Base interactions energy: -256.131 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.593 local terms energy: -117.645363 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -32.271 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -378.568629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.568629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.568629 (E_RNA) where: Base-Base interactions energy: -260.039 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.364 local terms energy: -118.165901 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.956 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -372.378813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.378813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378813 (E_RNA) where: Base-Base interactions energy: -257.352 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.106 local terms energy: -114.920244 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.388 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -344.427756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.427756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.427756 (E_RNA) where: Base-Base interactions energy: -247.858 where: short stacking energy: -87.543 Base-Backbone interact. energy: -0.319 local terms energy: -96.251032 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -352.378738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.378738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.378738 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.611 local terms energy: -100.216020 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -344.823118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.823118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.823118 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.135 local terms energy: -113.769241 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -334.628978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.628978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.628978 (E_RNA) where: Base-Base interactions energy: -223.841 where: short stacking energy: -92.831 Base-Backbone interact. energy: -0.825 local terms energy: -109.962968 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -294.754888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.754888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.754888 (E_RNA) where: Base-Base interactions energy: -212.431 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.080 local terms energy: -82.243689 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.486 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -110.868497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.868497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.868497 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -37.235 Base-Backbone interact. energy: 0.763 local terms energy: -73.115876 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -2.240 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: 149 Temperature: 1.350000 Total energy: -105.958554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.958554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.958554 (E_RNA) where: Base-Base interactions energy: -42.839 where: short stacking energy: -23.739 Base-Backbone interact. energy: -0.463 local terms energy: -62.656266 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: 5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -382.766498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.766498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.766498 (E_RNA) where: Base-Base interactions energy: -264.884 where: short stacking energy: -115.813 Base-Backbone interact. energy: -0.014 local terms energy: -117.868882 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -368.913502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.913502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.913502 (E_RNA) where: Base-Base interactions energy: -256.305 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.127 local terms energy: -112.481419 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -27.543 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -370.314625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.314625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.314625 (E_RNA) where: Base-Base interactions energy: -250.423 where: short stacking energy: -116.733 Base-Backbone interact. energy: -0.413 local terms energy: -119.478544 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -350.434963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.434963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.434963 (E_RNA) where: Base-Base interactions energy: -241.402 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.501 local terms energy: -108.532140 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -346.140091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.140091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.140091 (E_RNA) where: Base-Base interactions energy: -242.041 where: short stacking energy: -98.678 Base-Backbone interact. energy: -0.142 local terms energy: -103.957261 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -352.976408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.976408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.976408 (E_RNA) where: Base-Base interactions energy: -239.784 where: short stacking energy: -100.816 Base-Backbone interact. energy: -0.126 local terms energy: -113.066441 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -341.153541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.153541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.153541 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.153 local terms energy: -99.364096 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -15.313 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -318.094027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.094027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.094027 (E_RNA) where: Base-Base interactions energy: -218.488 where: short stacking energy: -88.219 Base-Backbone interact. energy: 0.677 local terms energy: -100.283294 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -109.576028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.576028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.576028 (E_RNA) where: Base-Base interactions energy: -41.752 where: short stacking energy: -39.628 Base-Backbone interact. energy: -1.328 local terms energy: -66.496774 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -10.810 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -102.791954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.791954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.791954 (E_RNA) where: Base-Base interactions energy: -33.693 where: short stacking energy: -25.974 Base-Backbone interact. energy: -0.260 local terms energy: -68.839046 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: 2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -383.777813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.777813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.777813 (E_RNA) where: Base-Base interactions energy: -266.356 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.015 local terms energy: -117.407229 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -34.752 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -370.399015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.399015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.399015 (E_RNA) where: Base-Base interactions energy: -255.437 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.501 local terms energy: -114.460456 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -363.715903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.715903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.715903 (E_RNA) where: Base-Base interactions energy: -256.855 where: short stacking energy: -105.983 Base-Backbone interact. energy: 0.282 local terms energy: -107.143399 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -347.861727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.861727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.861727 (E_RNA) where: Base-Base interactions energy: -242.875 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.039 local terms energy: -104.947994 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -365.477850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.477850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.477850 (E_RNA) where: Base-Base interactions energy: -255.900 where: short stacking energy: -105.085 Base-Backbone interact. energy: -0.001 local terms energy: -109.576022 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -324.480631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.480631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.480631 (E_RNA) where: Base-Base interactions energy: -231.728 where: short stacking energy: -89.400 Base-Backbone interact. energy: -0.889 local terms energy: -91.863313 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -9.325 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -344.724170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.724170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.724170 (E_RNA) where: Base-Base interactions energy: -232.184 where: short stacking energy: -94.159 Base-Backbone interact. energy: 1.268 local terms energy: -113.808046 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -33.250 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: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -324.878649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.878649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.878649 (E_RNA) where: Base-Base interactions energy: -231.417 where: short stacking energy: -95.346 Base-Backbone interact. energy: 0.913 local terms energy: -94.375334 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -131.263349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.263349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.263349 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -54.042 Base-Backbone interact. energy: -0.007 local terms energy: -77.214715 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -104.736190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.736190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.736190 (E_RNA) where: Base-Base interactions energy: -40.752 where: short stacking energy: -33.581 Base-Backbone interact. energy: -0.473 local terms energy: -63.510631 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: 5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -381.089811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.089811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.089811 (E_RNA) where: Base-Base interactions energy: -261.138 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.087 local terms energy: -119.865640 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -33.647 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -372.999930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.999930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.999930 (E_RNA) where: Base-Base interactions energy: -256.797 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.197 local terms energy: -116.006716 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -349.281941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.281941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.281941 (E_RNA) where: Base-Base interactions energy: -244.877 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.988 local terms energy: -103.416839 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -368.549718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.549718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.549718 (E_RNA) where: Base-Base interactions energy: -249.977 where: short stacking energy: -104.900 Base-Backbone interact. energy: -1.138 local terms energy: -117.435034 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -19.921 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -359.020067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.020067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.020067 (E_RNA) where: Base-Base interactions energy: -246.296 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.198 local terms energy: -112.526016 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -328.906514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.906514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.906514 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -96.451 Base-Backbone interact. energy: 0.847 local terms energy: -93.326907 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -324.308004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.308004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.308004 (E_RNA) where: Base-Base interactions energy: -233.010 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.172 local terms energy: -91.126939 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.391 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -324.291815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.291815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.291815 (E_RNA) where: Base-Base interactions energy: -219.835 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.053 local terms energy: -104.403748 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.914 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -117.068910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.068910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.068910 (E_RNA) where: Base-Base interactions energy: -49.978 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.263 local terms energy: -66.828486 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -6.662 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -107.867259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.867259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.867259 (E_RNA) where: Base-Base interactions energy: -45.755 where: short stacking energy: -41.596 Base-Backbone interact. energy: -0.246 local terms energy: -61.865880 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -382.658213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.658213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.658213 (E_RNA) where: Base-Base interactions energy: -259.711 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.633 local terms energy: -122.314176 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -376.966109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.966109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.966109 (E_RNA) where: Base-Base interactions energy: -263.008 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.161 local terms energy: -113.797504 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -374.984098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.984098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.984098 (E_RNA) where: Base-Base interactions energy: -260.363 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.006 local terms energy: -114.615637 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -358.933127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.933127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.933127 (E_RNA) where: Base-Base interactions energy: -244.569 where: short stacking energy: -103.080 Base-Backbone interact. energy: 0.098 local terms energy: -114.462234 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -350.292751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.292751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.292751 (E_RNA) where: Base-Base interactions energy: -249.280 where: short stacking energy: -103.357 Base-Backbone interact. energy: -0.733 local terms energy: -100.279589 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -29.369 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -342.844613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.844613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.844613 (E_RNA) where: Base-Base interactions energy: -240.777 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.025 local terms energy: -102.042620 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -25.865 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -333.320184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.320184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.320184 (E_RNA) where: Base-Base interactions energy: -223.065 where: short stacking energy: -89.364 Base-Backbone interact. energy: -0.975 local terms energy: -109.280133 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -318.027065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.027065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.027065 (E_RNA) where: Base-Base interactions energy: -225.977 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.158 local terms energy: -91.892679 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -126.157726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.157726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.157726 (E_RNA) where: Base-Base interactions energy: -46.844 where: short stacking energy: -41.611 Base-Backbone interact. energy: -0.190 local terms energy: -79.123899 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -8.952 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -120.320931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.320931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.320931 (E_RNA) where: Base-Base interactions energy: -37.042 where: short stacking energy: -37.042 Base-Backbone interact. energy: -0.030 local terms energy: -83.248779 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -8.562 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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -383.283221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.283221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.283221 (E_RNA) where: Base-Base interactions energy: -265.852 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.035 local terms energy: -117.396508 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -34.884 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: 154 Temperature: 0.950000 Total energy: -366.801746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.801746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.801746 (E_RNA) where: Base-Base interactions energy: -255.339 where: short stacking energy: -106.685 Base-Backbone interact. energy: 0.592 local terms energy: -112.054898 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -370.767234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.767234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.767234 (E_RNA) where: Base-Base interactions energy: -256.858 where: short stacking energy: -110.638 Base-Backbone interact. energy: -0.303 local terms energy: -113.605783 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -374.720401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.720401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.720401 (E_RNA) where: Base-Base interactions energy: -254.444 where: short stacking energy: -107.468 Base-Backbone interact. energy: -1.308 local terms energy: -118.968170 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -357.522223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.522223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.522223 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.932 local terms energy: -113.762896 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -345.875050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.875050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.875050 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -92.585 Base-Backbone interact. energy: -0.088 local terms energy: -104.499988 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -18.713 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -326.010777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.010777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.010777 (E_RNA) where: Base-Base interactions energy: -225.954 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.460 local terms energy: -99.597190 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -340.578239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.578239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.578239 (E_RNA) where: Base-Base interactions energy: -221.483 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.311 local terms energy: -118.784176 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -131.657467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.657467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.657467 (E_RNA) where: Base-Base interactions energy: -59.002 where: short stacking energy: -48.893 Base-Backbone interact. energy: -0.210 local terms energy: -72.445692 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -5.512 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: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -109.368303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.368303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.368303 (E_RNA) where: Base-Base interactions energy: -45.770 where: short stacking energy: -43.738 Base-Backbone interact. energy: 0.131 local terms energy: -63.729299 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -14.120 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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -387.036932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.036932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.036932 (E_RNA) where: Base-Base interactions energy: -257.907 where: short stacking energy: -106.409 Base-Backbone interact. energy: -0.133 local terms energy: -128.997098 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -376.026690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.026690 (E_RNA) where: Base-Base interactions energy: -249.976 where: short stacking energy: -104.497 Base-Backbone interact. energy: -0.008 local terms energy: -126.042155 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -359.103043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.103043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.103043 (E_RNA) where: Base-Base interactions energy: -255.943 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.677 local terms energy: -102.483007 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -353.867077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.867077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.867077 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.001 local terms energy: -109.067483 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -359.404849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.404849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.404849 (E_RNA) where: Base-Base interactions energy: -244.193 where: short stacking energy: -104.128 Base-Backbone interact. energy: -1.880 local terms energy: -113.331832 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -336.927585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.927585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.927585 (E_RNA) where: Base-Base interactions energy: -233.720 where: short stacking energy: -100.366 Base-Backbone interact. energy: -0.017 local terms energy: -103.190896 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -332.862842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.862842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.862842 (E_RNA) where: Base-Base interactions energy: -231.733 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.005 local terms energy: -101.124720 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -329.841453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.841453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.841453 (E_RNA) where: Base-Base interactions energy: -229.755 where: short stacking energy: -88.033 Base-Backbone interact. energy: -0.494 local terms energy: -99.592146 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -116.772579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.772579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.772579 (E_RNA) where: Base-Base interactions energy: -50.265 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.153 local terms energy: -66.354756 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -106.993960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.993960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.993960 (E_RNA) where: Base-Base interactions energy: -35.699 where: short stacking energy: -35.428 Base-Backbone interact. energy: -0.216 local terms energy: -71.078083 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -385.685300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.685300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.685300 (E_RNA) where: Base-Base interactions energy: -267.656 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.621 local terms energy: -117.407979 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -37.280 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -371.352736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.352736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.352736 (E_RNA) where: Base-Base interactions energy: -256.133 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.723 local terms energy: -114.496393 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -363.330055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.330055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.330055 (E_RNA) where: Base-Base interactions energy: -249.148 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.337 local terms energy: -113.845161 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -30.300 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: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -358.001926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.001926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.001926 (E_RNA) where: Base-Base interactions energy: -242.848 where: short stacking energy: -102.511 Base-Backbone interact. energy: -0.264 local terms energy: -114.889904 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -342.561739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.561739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.561739 (E_RNA) where: Base-Base interactions energy: -233.156 where: short stacking energy: -93.430 Base-Backbone interact. energy: -0.482 local terms energy: -108.924396 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -347.051784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.051784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.051784 (E_RNA) where: Base-Base interactions energy: -243.225 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.056 local terms energy: -103.771280 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -354.662177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.662177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.662177 (E_RNA) where: Base-Base interactions energy: -235.078 where: short stacking energy: -101.758 Base-Backbone interact. energy: 0.659 local terms energy: -120.243709 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -29.180 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -337.289887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.289887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.289887 (E_RNA) where: Base-Base interactions energy: -231.652 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.011 local terms energy: -105.626320 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -105.715473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.715473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.715473 (E_RNA) where: Base-Base interactions energy: -34.088 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.492 local terms energy: -71.135566 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -2.989 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: 156 Temperature: 1.350000 Total energy: -108.665259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.665259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.665259 (E_RNA) where: Base-Base interactions energy: -43.160 where: short stacking energy: -32.745 Base-Backbone interact. energy: 1.258 local terms energy: -66.763802 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -382.395152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.395152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.395152 (E_RNA) where: Base-Base interactions energy: -264.785 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.002 local terms energy: -117.608548 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -374.420637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.420637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.420637 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.569 local terms energy: -115.331382 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -376.744570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.744570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.744570 (E_RNA) where: Base-Base interactions energy: -260.127 where: short stacking energy: -111.565 Base-Backbone interact. energy: -0.589 local terms energy: -116.028323 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -354.667211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.667211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.667211 (E_RNA) where: Base-Base interactions energy: -247.444 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.972 local terms energy: -106.251248 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -354.827075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.827075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.827075 (E_RNA) where: Base-Base interactions energy: -243.835 where: short stacking energy: -107.446 Base-Backbone interact. energy: -0.003 local terms energy: -110.989505 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -34.452 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -349.449538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.449538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.449538 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -107.384 Base-Backbone interact. energy: -0.369 local terms energy: -109.031851 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -330.697976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.697976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.697976 (E_RNA) where: Base-Base interactions energy: -234.277 where: short stacking energy: -94.564 Base-Backbone interact. energy: -0.002 local terms energy: -96.418427 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -15.674 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -336.729629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.729629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.729629 (E_RNA) where: Base-Base interactions energy: -227.546 where: short stacking energy: -89.655 Base-Backbone interact. energy: -0.225 local terms energy: -108.958658 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -115.406173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.406173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.406173 (E_RNA) where: Base-Base interactions energy: -41.392 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.113 local terms energy: -73.900275 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -110.530626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.530626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.530626 (E_RNA) where: Base-Base interactions energy: -39.364 where: short stacking energy: -30.221 Base-Backbone interact. energy: -1.201 local terms energy: -69.966010 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -395.197376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.197376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.197376 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.060 local terms energy: -126.549412 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -376.087603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.087603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.087603 (E_RNA) where: Base-Base interactions energy: -252.605 where: short stacking energy: -111.718 Base-Backbone interact. energy: -0.012 local terms energy: -123.470030 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -362.796857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.796857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.796857 (E_RNA) where: Base-Base interactions energy: -254.013 where: short stacking energy: -109.134 Base-Backbone interact. energy: -0.624 local terms energy: -108.159092 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -345.309077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.309077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.309077 (E_RNA) where: Base-Base interactions energy: -238.916 where: short stacking energy: -96.309 Base-Backbone interact. energy: -0.288 local terms energy: -106.104936 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -356.694463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.694463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.694463 (E_RNA) where: Base-Base interactions energy: -245.965 where: short stacking energy: -105.392 Base-Backbone interact. energy: 1.017 local terms energy: -111.747162 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -344.429669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.429669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.429669 (E_RNA) where: Base-Base interactions energy: -238.326 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.947 local terms energy: -105.156907 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -32.901 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -343.654066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.654066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.654066 (E_RNA) where: Base-Base interactions energy: -238.807 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.005 local terms energy: -104.842643 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -343.756761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.756761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.756761 (E_RNA) where: Base-Base interactions energy: -236.907 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.060 local terms energy: -106.789329 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -31.084 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: 158 Temperature: 1.300000 Total energy: -118.084515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.084515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.084515 (E_RNA) where: Base-Base interactions energy: -47.188 where: short stacking energy: -24.151 Base-Backbone interact. energy: -0.509 local terms energy: -70.387624 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: 2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -119.528444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.528444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.528444 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -41.733 Base-Backbone interact. energy: 1.355 local terms energy: -71.919881 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -3.587 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: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -390.558210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.558210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.558210 (E_RNA) where: Base-Base interactions energy: -274.761 where: short stacking energy: -122.375 Base-Backbone interact. energy: -0.160 local terms energy: -115.636717 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -360.807742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.807742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.807742 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.319 local terms energy: -108.946411 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -377.488092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.488092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.488092 (E_RNA) where: Base-Base interactions energy: -257.600 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.022 local terms energy: -119.866391 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -360.681588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.681588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.681588 (E_RNA) where: Base-Base interactions energy: -243.848 where: short stacking energy: -106.667 Base-Backbone interact. energy: -0.020 local terms energy: -116.814285 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -347.765695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.765695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.765695 (E_RNA) where: Base-Base interactions energy: -244.670 where: short stacking energy: -97.249 Base-Backbone interact. energy: -0.009 local terms energy: -103.086805 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -32.701 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -362.941175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941175 (E_RNA) where: Base-Base interactions energy: -252.428 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.126 local terms energy: -110.386449 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -335.971007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.971007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.971007 (E_RNA) where: Base-Base interactions energy: -229.487 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.023 local terms energy: -106.460831 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -355.160367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.160367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.160367 (E_RNA) where: Base-Base interactions energy: -240.720 where: short stacking energy: -106.343 Base-Backbone interact. energy: -0.306 local terms energy: -114.135040 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -32.881 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: 159 Temperature: 1.300000 Total energy: -111.460172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.460172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.460172 (E_RNA) where: Base-Base interactions energy: -42.341 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.319 local terms energy: -68.799815 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -9.687 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -109.601771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.601771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.601771 (E_RNA) where: Base-Base interactions energy: -40.869 where: short stacking energy: -37.864 Base-Backbone interact. energy: -0.403 local terms energy: -68.330064 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -1.199 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: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -375.071147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.071147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.071147 (E_RNA) where: Base-Base interactions energy: -260.988 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.818 local terms energy: -113.265570 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -368.023441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.023441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.023441 (E_RNA) where: Base-Base interactions energy: -252.803 where: short stacking energy: -107.475 Base-Backbone interact. energy: -1.199 local terms energy: -114.020707 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -391.800966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.800966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.800966 (E_RNA) where: Base-Base interactions energy: -262.979 where: short stacking energy: -116.654 Base-Backbone interact. energy: -0.003 local terms energy: -128.819444 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -360.077532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.077532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.077532 (E_RNA) where: Base-Base interactions energy: -246.653 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.063 local terms energy: -113.361481 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -347.094908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.094908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.094908 (E_RNA) where: Base-Base interactions energy: -243.932 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.158 local terms energy: -103.004467 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -344.837432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.837432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.837432 (E_RNA) where: Base-Base interactions energy: -236.138 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.756 local terms energy: -107.943683 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -341.981578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.981578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.981578 (E_RNA) where: Base-Base interactions energy: -235.698 where: short stacking energy: -103.138 Base-Backbone interact. energy: -0.623 local terms energy: -105.659665 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -320.164834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.164834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.164834 (E_RNA) where: Base-Base interactions energy: -217.082 where: short stacking energy: -81.363 Base-Backbone interact. energy: -0.297 local terms energy: -102.786108 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -24.884 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -114.454767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.454767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.454767 (E_RNA) where: Base-Base interactions energy: -39.023 where: short stacking energy: -29.492 Base-Backbone interact. energy: -0.474 local terms energy: -74.957079 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: 2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -119.630528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.630528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.630528 (E_RNA) where: Base-Base interactions energy: -40.136 where: short stacking energy: -40.015 Base-Backbone interact. energy: -0.051 local terms energy: -79.443518 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -7.302 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: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -391.267196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.267196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.267196 (E_RNA) where: Base-Base interactions energy: -271.351 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.373 local terms energy: -119.543127 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -377.783325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.783325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.783325 (E_RNA) where: Base-Base interactions energy: -256.664 where: short stacking energy: -116.823 Base-Backbone interact. energy: -0.019 local terms energy: -121.100386 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -365.124339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.124339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.124339 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -100.276 Base-Backbone interact. energy: -0.051 local terms energy: -109.850552 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -347.172118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.172118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.172118 (E_RNA) where: Base-Base interactions energy: -236.450 where: short stacking energy: -88.556 Base-Backbone interact. energy: 1.703 local terms energy: -112.424772 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -355.913127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.913127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.913127 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -104.943 Base-Backbone interact. energy: -0.212 local terms energy: -107.990341 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -33.291 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -347.292711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.292711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.292711 (E_RNA) where: Base-Base interactions energy: -248.764 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.231 local terms energy: -98.297966 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.616 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -331.630368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.630368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.630368 (E_RNA) where: Base-Base interactions energy: -227.701 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.556 local terms energy: -103.373218 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -12.580 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: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -128.810243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.810243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.810243 (E_RNA) where: Base-Base interactions energy: -62.404 where: short stacking energy: -52.245 Base-Backbone interact. energy: -0.560 local terms energy: -65.845935 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -289.224633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.224633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.224633 (E_RNA) where: Base-Base interactions energy: -195.942 where: short stacking energy: -74.820 Base-Backbone interact. energy: -1.333 local terms energy: -91.949749 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -114.842376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.842376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.842376 (E_RNA) where: Base-Base interactions energy: -45.229 where: short stacking energy: -39.675 Base-Backbone interact. energy: 0.337 local terms energy: -69.949707 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -381.518247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.518247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.518247 (E_RNA) where: Base-Base interactions energy: -264.809 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.790 local terms energy: -115.920186 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -385.202491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.202491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.202491 (E_RNA) where: Base-Base interactions energy: -263.780 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.007 local terms energy: -121.414820 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.181 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -375.791963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.791963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.791963 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.015 local terms energy: -118.381797 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -346.843985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.843985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.843985 (E_RNA) where: Base-Base interactions energy: -243.110 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.666 local terms energy: -103.068385 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -341.984446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.984446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.984446 (E_RNA) where: Base-Base interactions energy: -239.901 where: short stacking energy: -98.372 Base-Backbone interact. energy: -1.017 local terms energy: -101.066520 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -347.913334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.913334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.913334 (E_RNA) where: Base-Base interactions energy: -239.156 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.026 local terms energy: -108.731350 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -30.468 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -344.630263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.630263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.630263 (E_RNA) where: Base-Base interactions energy: -245.167 where: short stacking energy: -96.796 Base-Backbone interact. energy: 0.834 local terms energy: -100.297034 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -124.012603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.012603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.012603 (E_RNA) where: Base-Base interactions energy: -51.074 where: short stacking energy: -45.175 Base-Backbone interact. energy: -1.030 local terms energy: -71.908676 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -4.115 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -272.876899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.876899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.876899 (E_RNA) where: Base-Base interactions energy: -190.036 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.402 local terms energy: -82.438124 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -15.781 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: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -122.714110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.714110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.714110 (E_RNA) where: Base-Base interactions energy: -45.729 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.153 local terms energy: -76.831905 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -387.371598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.371598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.371598 (E_RNA) where: Base-Base interactions energy: -265.781 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.008 local terms energy: -121.582693 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -36.161 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -375.896840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.896840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.896840 (E_RNA) where: Base-Base interactions energy: -266.537 where: short stacking energy: -117.744 Base-Backbone interact. energy: -0.043 local terms energy: -109.317208 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -370.460228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.460228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.460228 (E_RNA) where: Base-Base interactions energy: -252.198 where: short stacking energy: -106.030 Base-Backbone interact. energy: 1.067 local terms energy: -119.329080 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -354.973508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.973508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.973508 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -105.799 Base-Backbone interact. energy: -0.014 local terms energy: -112.069561 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -21.491 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -331.936042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.936042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.936042 (E_RNA) where: Base-Base interactions energy: -240.694 where: short stacking energy: -88.759 Base-Backbone interact. energy: -0.689 local terms energy: -90.552855 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.335 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -351.226911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.226911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.226911 (E_RNA) where: Base-Base interactions energy: -239.498 where: short stacking energy: -105.934 Base-Backbone interact. energy: -1.397 local terms energy: -110.332576 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -333.096392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.096392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.096392 (E_RNA) where: Base-Base interactions energy: -229.214 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.106 local terms energy: -103.776302 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -323.090995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.090995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.090995 (E_RNA) where: Base-Base interactions energy: -223.663 where: short stacking energy: -90.551 Base-Backbone interact. energy: -0.015 local terms energy: -99.413521 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -141.531002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.531002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.531002 (E_RNA) where: Base-Base interactions energy: -66.152 where: short stacking energy: -65.640 Base-Backbone interact. energy: 0.306 local terms energy: -75.684918 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -9.106 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: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -116.324784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.324784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.324784 (E_RNA) where: Base-Base interactions energy: -46.861 where: short stacking energy: -36.016 Base-Backbone interact. energy: 0.340 local terms energy: -69.804691 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -5.729 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: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -389.034813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.034813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.034813 (E_RNA) where: Base-Base interactions energy: -268.962 where: short stacking energy: -117.972 Base-Backbone interact. energy: -0.001 local terms energy: -120.072464 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -385.793489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.793489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.793489 (E_RNA) where: Base-Base interactions energy: -260.719 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.821 local terms energy: -124.254341 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -371.765749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.765749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.765749 (E_RNA) where: Base-Base interactions energy: -256.803 where: short stacking energy: -111.911 Base-Backbone interact. energy: -0.490 local terms energy: -114.472705 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -369.856672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.856672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.856672 (E_RNA) where: Base-Base interactions energy: -261.518 where: short stacking energy: -115.445 Base-Backbone interact. energy: -0.208 local terms energy: -108.131057 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -35.269 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -353.594030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.594030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.594030 (E_RNA) where: Base-Base interactions energy: -242.273 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.169 local terms energy: -111.152811 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -339.080058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.080058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.080058 (E_RNA) where: Base-Base interactions energy: -242.292 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.232 local terms energy: -96.555366 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -26.814 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -342.125867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.125867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.125867 (E_RNA) where: Base-Base interactions energy: -243.730 where: short stacking energy: -90.168 Base-Backbone interact. energy: -0.215 local terms energy: -98.181579 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -337.511938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.511938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.511938 (E_RNA) where: Base-Base interactions energy: -238.368 where: short stacking energy: -97.220 Base-Backbone interact. energy: -0.036 local terms energy: -99.108290 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -30.112 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -137.655869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.655869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.655869 (E_RNA) where: Base-Base interactions energy: -68.977 where: short stacking energy: -47.246 Base-Backbone interact. energy: -0.820 local terms energy: -67.858280 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -13.210 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -117.807628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.807628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.807628 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -45.371 Base-Backbone interact. energy: -0.083 local terms energy: -72.353847 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -9.659 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -388.977189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.977189 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.985 local terms energy: -122.225419 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -384.301801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.301801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301801 (E_RNA) where: Base-Base interactions energy: -258.000 where: short stacking energy: -117.732 Base-Backbone interact. energy: 2.164 local terms energy: -128.466276 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -370.285669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.285669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.285669 (E_RNA) where: Base-Base interactions energy: -254.374 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.123 local terms energy: -115.788500 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -31.186 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: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -373.658141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.658141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.658141 (E_RNA) where: Base-Base interactions energy: -256.462 where: short stacking energy: -111.391 Base-Backbone interact. energy: -0.263 local terms energy: -116.932789 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -34.482 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -356.246869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.246869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.246869 (E_RNA) where: Base-Base interactions energy: -241.796 where: short stacking energy: -105.971 Base-Backbone interact. energy: -0.646 local terms energy: -113.804996 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -337.503986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.503986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.503986 (E_RNA) where: Base-Base interactions energy: -244.867 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.238 local terms energy: -92.399695 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -333.492168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.492168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.492168 (E_RNA) where: Base-Base interactions energy: -232.262 where: short stacking energy: -82.773 Base-Backbone interact. energy: 0.462 local terms energy: -101.692181 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -334.502466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.502466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.502466 (E_RNA) where: Base-Base interactions energy: -237.259 where: short stacking energy: -97.310 Base-Backbone interact. energy: -0.076 local terms energy: -97.167562 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -28.421 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -109.317988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.317988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.317988 (E_RNA) where: Base-Base interactions energy: -29.038 where: short stacking energy: -26.872 Base-Backbone interact. energy: -0.115 local terms energy: -80.164648 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -3.743 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -122.472388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.472388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.472388 (E_RNA) where: Base-Base interactions energy: -67.672 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.155 local terms energy: -54.645878 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -399.681201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.681201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.681201 (E_RNA) where: Base-Base interactions energy: -269.452 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.579 local terms energy: -129.650307 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -374.985355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.985355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.985355 (E_RNA) where: Base-Base interactions energy: -253.107 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.004 local terms energy: -121.874510 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -377.283740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.283740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.283740 (E_RNA) where: Base-Base interactions energy: -264.647 where: short stacking energy: -109.701 Base-Backbone interact. energy: -0.001 local terms energy: -112.635032 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -361.774571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.774571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.774571 (E_RNA) where: Base-Base interactions energy: -253.482 where: short stacking energy: -111.288 Base-Backbone interact. energy: -0.642 local terms energy: -107.650182 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -355.048367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.048367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.048367 (E_RNA) where: Base-Base interactions energy: -244.470 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.622 local terms energy: -109.956160 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -30.046 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -327.489466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.489466 (E_RNA) where: Base-Base interactions energy: -224.481 where: short stacking energy: -86.096 Base-Backbone interact. energy: -0.291 local terms energy: -102.716810 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -335.796422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.796422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.796422 (E_RNA) where: Base-Base interactions energy: -234.029 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.094 local terms energy: -101.673263 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -334.252805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.252805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.252805 (E_RNA) where: Base-Base interactions energy: -230.879 where: short stacking energy: -94.270 Base-Backbone interact. energy: -0.057 local terms energy: -103.316813 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -25.124 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -108.689987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.689987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.689987 (E_RNA) where: Base-Base interactions energy: -41.254 where: short stacking energy: -18.833 Base-Backbone interact. energy: -0.146 local terms energy: -67.290098 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: 2.877 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: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -112.253216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.253216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.253216 (E_RNA) where: Base-Base interactions energy: -42.380 where: short stacking energy: -35.896 Base-Backbone interact. energy: -0.601 local terms energy: -69.272445 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -404.255092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.255092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.255092 (E_RNA) where: Base-Base interactions energy: -282.434 where: short stacking energy: -124.158 Base-Backbone interact. energy: 0.485 local terms energy: -122.306684 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -376.435086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.435086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.435086 (E_RNA) where: Base-Base interactions energy: -252.774 where: short stacking energy: -108.764 Base-Backbone interact. energy: 1.112 local terms energy: -124.773507 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -375.036580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.036580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.036580 (E_RNA) where: Base-Base interactions energy: -261.899 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.002 local terms energy: -113.135351 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -363.498575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.498575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.498575 (E_RNA) where: Base-Base interactions energy: -252.188 where: short stacking energy: -103.141 Base-Backbone interact. energy: 1.390 local terms energy: -112.700445 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -374.763831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.763831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.763831 (E_RNA) where: Base-Base interactions energy: -254.415 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.001 local terms energy: -120.347330 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -325.607643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.607643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.607643 (E_RNA) where: Base-Base interactions energy: -232.754 where: short stacking energy: -89.733 Base-Backbone interact. energy: -0.373 local terms energy: -92.481032 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -335.367483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.367483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.367483 (E_RNA) where: Base-Base interactions energy: -225.357 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.288 local terms energy: -109.722422 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -310.086126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.086126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.086126 (E_RNA) where: Base-Base interactions energy: -220.631 where: short stacking energy: -96.369 Base-Backbone interact. energy: -0.640 local terms energy: -88.814523 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -173.513673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.513673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.513673 (E_RNA) where: Base-Base interactions energy: -94.302 where: short stacking energy: -45.015 Base-Backbone interact. energy: -0.104 local terms energy: -79.107300 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -112.814871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.814871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.814871 (E_RNA) where: Base-Base interactions energy: -40.450 where: short stacking energy: -38.121 Base-Backbone interact. energy: 0.301 local terms energy: -72.666265 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -375.866187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.866187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.866187 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.400 local terms energy: -112.243224 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -370.608544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.608544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.608544 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.046 local terms energy: -117.786616 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -372.217916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.217916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.217916 (E_RNA) where: Base-Base interactions energy: -260.279 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.036 local terms energy: -111.903730 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -32.049 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: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -359.617222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.617222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.617222 (E_RNA) where: Base-Base interactions energy: -248.423 where: short stacking energy: -99.025 Base-Backbone interact. energy: -0.047 local terms energy: -111.147295 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -28.812 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -350.940637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.940637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.940637 (E_RNA) where: Base-Base interactions energy: -244.573 where: short stacking energy: -108.799 Base-Backbone interact. energy: -0.013 local terms energy: -106.354776 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -345.144213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.144213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.144213 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -105.344 Base-Backbone interact. energy: -0.293 local terms energy: -103.277933 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -325.893499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.893499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.893499 (E_RNA) where: Base-Base interactions energy: -220.827 where: short stacking energy: -90.889 Base-Backbone interact. energy: -0.286 local terms energy: -104.780277 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -320.104992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.104992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.104992 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -95.159 Base-Backbone interact. energy: -0.101 local terms energy: -86.870628 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -26.252 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: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -168.924955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.924955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.924955 (E_RNA) where: Base-Base interactions energy: -98.948 where: short stacking energy: -49.319 Base-Backbone interact. energy: -0.356 local terms energy: -69.621138 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -115.243191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.243191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.243191 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.562 local terms energy: -69.205544 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -382.084568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.084568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.084568 (E_RNA) where: Base-Base interactions energy: -259.067 where: short stacking energy: -110.345 Base-Backbone interact. energy: -0.819 local terms energy: -122.198247 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -373.931832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.931832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.931832 (E_RNA) where: Base-Base interactions energy: -254.567 where: short stacking energy: -117.589 Base-Backbone interact. energy: -0.001 local terms energy: -119.364604 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -368.292400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.292400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.292400 (E_RNA) where: Base-Base interactions energy: -249.211 where: short stacking energy: -102.318 Base-Backbone interact. energy: 0.313 local terms energy: -119.394044 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.694 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -355.337820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.337820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.337820 (E_RNA) where: Base-Base interactions energy: -240.772 where: short stacking energy: -92.225 Base-Backbone interact. energy: 2.752 local terms energy: -117.318728 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -28.861 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -356.742370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.742370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.742370 (E_RNA) where: Base-Base interactions energy: -252.238 where: short stacking energy: -107.161 Base-Backbone interact. energy: -0.007 local terms energy: -104.497336 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -356.181286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.181286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.181286 (E_RNA) where: Base-Base interactions energy: -244.701 where: short stacking energy: -107.104 Base-Backbone interact. energy: -0.715 local terms energy: -110.765981 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -353.929250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.929250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.929250 (E_RNA) where: Base-Base interactions energy: -246.657 where: short stacking energy: -104.088 Base-Backbone interact. energy: 0.887 local terms energy: -108.159701 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -33.093 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: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -320.153128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.153128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.153128 (E_RNA) where: Base-Base interactions energy: -223.759 where: short stacking energy: -83.860 Base-Backbone interact. energy: -0.211 local terms energy: -96.182545 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -167.971229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.971229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.971229 (E_RNA) where: Base-Base interactions energy: -91.212 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.597 local terms energy: -76.161859 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -119.886636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.886636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.886636 (E_RNA) where: Base-Base interactions energy: -43.356 where: short stacking energy: -41.147 Base-Backbone interact. energy: -0.262 local terms energy: -76.268589 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: 0.596 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: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -379.272508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.272508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.272508 (E_RNA) where: Base-Base interactions energy: -256.496 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.618 local terms energy: -122.158229 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -381.283509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.283509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.283509 (E_RNA) where: Base-Base interactions energy: -255.057 where: short stacking energy: -111.455 Base-Backbone interact. energy: -0.517 local terms energy: -125.709797 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -369.144639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.144639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.144639 (E_RNA) where: Base-Base interactions energy: -246.082 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.007 local terms energy: -123.054854 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -31.782 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -356.763300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.763300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.763300 (E_RNA) where: Base-Base interactions energy: -246.086 where: short stacking energy: -103.957 Base-Backbone interact. energy: -1.054 local terms energy: -109.623669 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -357.655069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.655069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.655069 (E_RNA) where: Base-Base interactions energy: -252.873 where: short stacking energy: -96.387 Base-Backbone interact. energy: -0.270 local terms energy: -104.512560 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -29.196 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -325.477527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.477527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.477527 (E_RNA) where: Base-Base interactions energy: -222.501 where: short stacking energy: -89.375 Base-Backbone interact. energy: 0.083 local terms energy: -103.059505 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -15.361 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -341.822076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.822076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.822076 (E_RNA) where: Base-Base interactions energy: -232.713 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.146 local terms energy: -108.962835 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -14.003 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -320.464489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.464489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.464489 (E_RNA) where: Base-Base interactions energy: -233.067 where: short stacking energy: -82.338 Base-Backbone interact. energy: -0.200 local terms energy: -87.197083 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -160.851147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.851147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.851147 (E_RNA) where: Base-Base interactions energy: -91.675 where: short stacking energy: -58.733 Base-Backbone interact. energy: -0.106 local terms energy: -69.069955 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -96.276947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.276947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.276947 (E_RNA) where: Base-Base interactions energy: -30.521 where: short stacking energy: -29.013 Base-Backbone interact. energy: -0.271 local terms energy: -65.484702 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -14.343 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: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -390.615982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.615982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.615982 (E_RNA) where: Base-Base interactions energy: -267.042 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.023 local terms energy: -123.550551 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -365.997693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.997693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.997693 (E_RNA) where: Base-Base interactions energy: -251.108 where: short stacking energy: -104.195 Base-Backbone interact. energy: -0.022 local terms energy: -114.867243 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.577 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: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -368.570197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.570197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.570197 (E_RNA) where: Base-Base interactions energy: -245.398 where: short stacking energy: -103.921 Base-Backbone interact. energy: -0.759 local terms energy: -122.412496 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -31.957 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: 171 Temperature: 1.050000 Total energy: -371.478317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.478317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.478317 (E_RNA) where: Base-Base interactions energy: -256.361 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.016 local terms energy: -115.101473 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -352.131972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.131972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.131972 (E_RNA) where: Base-Base interactions energy: -244.939 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.375 local terms energy: -106.817816 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -353.701792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.701792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.701792 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -103.656 Base-Backbone interact. energy: -1.635 local terms energy: -106.797859 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -343.283431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.283431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.283431 (E_RNA) where: Base-Base interactions energy: -247.591 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.688 local terms energy: -95.004392 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -312.473862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.473862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.473862 (E_RNA) where: Base-Base interactions energy: -231.965 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.516 local terms energy: -79.993163 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -179.639669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.639669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.639669 (E_RNA) where: Base-Base interactions energy: -106.245 where: short stacking energy: -64.176 Base-Backbone interact. energy: -0.050 local terms energy: -73.345363 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -7.436 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: 171 Temperature: 1.350000 Total energy: -105.871204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.871204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.871204 (E_RNA) where: Base-Base interactions energy: -34.060 where: short stacking energy: -32.781 Base-Backbone interact. energy: -0.182 local terms energy: -71.629113 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -384.616581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.616581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.616581 (E_RNA) where: Base-Base interactions energy: -267.659 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.195 local terms energy: -116.762609 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -34.776 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -384.184531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.184531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.184531 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.001 local terms energy: -119.605722 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -33.282 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -364.383994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.383994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.383994 (E_RNA) where: Base-Base interactions energy: -249.584 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.001 local terms energy: -114.798485 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -373.323788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.323788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.323788 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -106.288 Base-Backbone interact. energy: -0.073 local terms energy: -111.615595 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -28.871 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -351.018686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.018686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.018686 (E_RNA) where: Base-Base interactions energy: -238.184 where: short stacking energy: -97.214 Base-Backbone interact. energy: 0.061 local terms energy: -112.895862 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -338.769213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.769213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.769213 (E_RNA) where: Base-Base interactions energy: -232.141 where: short stacking energy: -102.087 Base-Backbone interact. energy: -0.240 local terms energy: -106.388023 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -342.585619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.585619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.585619 (E_RNA) where: Base-Base interactions energy: -234.536 where: short stacking energy: -104.371 Base-Backbone interact. energy: -1.223 local terms energy: -106.826980 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -337.761954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.761954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.761954 (E_RNA) where: Base-Base interactions energy: -238.101 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.002 local terms energy: -99.658319 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -172.678063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.678063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.678063 (E_RNA) where: Base-Base interactions energy: -84.197 where: short stacking energy: -49.215 Base-Backbone interact. energy: -1.518 local terms energy: -86.962999 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -119.095608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.095608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.095608 (E_RNA) where: Base-Base interactions energy: -42.904 where: short stacking energy: -37.077 Base-Backbone interact. energy: 0.898 local terms energy: -77.089397 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -383.182993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.182993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.182993 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -114.535 Base-Backbone interact. energy: -0.281 local terms energy: -120.317232 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -373.140539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.140539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.140539 (E_RNA) where: Base-Base interactions energy: -254.512 where: short stacking energy: -113.570 Base-Backbone interact. energy: 0.119 local terms energy: -118.747841 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -33.135 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -376.990547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.990547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990547 (E_RNA) where: Base-Base interactions energy: -260.624 where: short stacking energy: -115.350 Base-Backbone interact. energy: -0.378 local terms energy: -115.987995 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -361.028720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.028720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.028720 (E_RNA) where: Base-Base interactions energy: -245.053 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.005 local terms energy: -115.970492 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -352.352878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.352878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.352878 (E_RNA) where: Base-Base interactions energy: -248.608 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.006 local terms energy: -103.739580 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -337.525816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.525816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.525816 (E_RNA) where: Base-Base interactions energy: -237.105 where: short stacking energy: -83.545 Base-Backbone interact. energy: -0.004 local terms energy: -100.416680 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.786 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: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -324.880600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.880600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.880600 (E_RNA) where: Base-Base interactions energy: -230.301 where: short stacking energy: -98.605 Base-Backbone interact. energy: -0.269 local terms energy: -94.310232 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -319.323571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.323571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.323571 (E_RNA) where: Base-Base interactions energy: -220.646 where: short stacking energy: -87.852 Base-Backbone interact. energy: -0.208 local terms energy: -98.469504 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -16.437 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -157.077998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.077998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.077998 (E_RNA) where: Base-Base interactions energy: -85.667 where: short stacking energy: -43.000 Base-Backbone interact. energy: 0.423 local terms energy: -71.833968 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -110.286495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.286495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.286495 (E_RNA) where: Base-Base interactions energy: -39.448 where: short stacking energy: -23.854 Base-Backbone interact. energy: -1.215 local terms energy: -69.622972 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: 4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -369.693781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.693781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.693781 (E_RNA) where: Base-Base interactions energy: -253.694 where: short stacking energy: -103.129 Base-Backbone interact. energy: -0.006 local terms energy: -115.993614 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -30.383 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -386.914145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.914145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.914145 (E_RNA) where: Base-Base interactions energy: -269.272 where: short stacking energy: -119.342 Base-Backbone interact. energy: -0.010 local terms energy: -117.632507 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -364.753617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.753617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.753617 (E_RNA) where: Base-Base interactions energy: -241.887 where: short stacking energy: -101.134 Base-Backbone interact. energy: -0.066 local terms energy: -122.800966 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -361.978669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.978669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.978669 (E_RNA) where: Base-Base interactions energy: -260.373 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.500 local terms energy: -101.105348 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -361.338349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338349 (E_RNA) where: Base-Base interactions energy: -248.914 where: short stacking energy: -101.299 Base-Backbone interact. energy: -1.098 local terms energy: -111.325662 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -347.679284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.679284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.679284 (E_RNA) where: Base-Base interactions energy: -240.352 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.038 local terms energy: -107.288823 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -324.087367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.087367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.087367 (E_RNA) where: Base-Base interactions energy: -226.383 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.217 local terms energy: -97.487766 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -31.312 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -306.889467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.889467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.889467 (E_RNA) where: Base-Base interactions energy: -216.090 where: short stacking energy: -90.746 Base-Backbone interact. energy: -0.333 local terms energy: -90.466538 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -123.204800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.204800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.204800 (E_RNA) where: Base-Base interactions energy: -43.653 where: short stacking energy: -43.482 Base-Backbone interact. energy: 0.423 local terms energy: -79.975551 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -7.648 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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -113.201140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.201140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.201140 (E_RNA) where: Base-Base interactions energy: -53.959 where: short stacking energy: -33.225 Base-Backbone interact. energy: -0.498 local terms energy: -58.743920 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -12.535 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -374.827657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.827657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.827657 (E_RNA) where: Base-Base interactions energy: -261.291 where: short stacking energy: -103.009 Base-Backbone interact. energy: -0.152 local terms energy: -113.383874 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -381.904656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.904656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.904656 (E_RNA) where: Base-Base interactions energy: -267.983 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.089 local terms energy: -113.832001 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -36.158 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -376.730664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.730664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.730664 (E_RNA) where: Base-Base interactions energy: -261.371 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.170 local terms energy: -115.189710 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -356.451444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.451444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.451444 (E_RNA) where: Base-Base interactions energy: -239.476 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.003 local terms energy: -116.971730 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -360.122033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.122033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.122033 (E_RNA) where: Base-Base interactions energy: -242.430 where: short stacking energy: -104.899 Base-Backbone interact. energy: -0.183 local terms energy: -117.509428 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -31.370 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: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -354.373779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.373779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.373779 (E_RNA) where: Base-Base interactions energy: -242.642 where: short stacking energy: -107.975 Base-Backbone interact. energy: -0.254 local terms energy: -111.477117 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -328.397152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.397152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.397152 (E_RNA) where: Base-Base interactions energy: -214.588 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.066 local terms energy: -113.742300 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -19.490 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -314.183448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.183448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.183448 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -97.546 Base-Backbone interact. energy: -0.004 local terms energy: -83.492248 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -3.334 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -114.150336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.150336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.150336 (E_RNA) where: Base-Base interactions energy: -40.395 where: short stacking energy: -39.174 Base-Backbone interact. energy: -0.382 local terms energy: -73.373662 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -103.689762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.689762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.689762 (E_RNA) where: Base-Base interactions energy: -29.637 where: short stacking energy: -29.637 Base-Backbone interact. energy: -1.475 local terms energy: -72.578360 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -4.553 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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -382.346342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.346342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.346342 (E_RNA) where: Base-Base interactions energy: -260.082 where: short stacking energy: -106.012 Base-Backbone interact. energy: 0.905 local terms energy: -123.168540 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -378.290761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.290761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.290761 (E_RNA) where: Base-Base interactions energy: -259.876 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.214 local terms energy: -118.200253 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -375.889433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.889433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.889433 (E_RNA) where: Base-Base interactions energy: -255.222 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.284 local terms energy: -120.383986 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -35.524 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -360.969114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.969114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.969114 (E_RNA) where: Base-Base interactions energy: -256.419 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.424 local terms energy: -104.125297 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -34.120 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -367.163988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.163988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.163988 (E_RNA) where: Base-Base interactions energy: -247.898 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.839 local terms energy: -118.426975 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -351.306031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.306031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.306031 (E_RNA) where: Base-Base interactions energy: -244.549 where: short stacking energy: -104.550 Base-Backbone interact. energy: -0.005 local terms energy: -106.751548 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -34.860 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: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -345.323744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.323744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.323744 (E_RNA) where: Base-Base interactions energy: -239.794 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.003 local terms energy: -105.526515 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -336.770534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.770534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.770534 (E_RNA) where: Base-Base interactions energy: -229.921 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.736 local terms energy: -106.113839 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -114.114471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.114471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.114471 (E_RNA) where: Base-Base interactions energy: -42.854 where: short stacking energy: -41.971 Base-Backbone interact. energy: -0.185 local terms energy: -71.075183 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -118.318814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.318814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.318814 (E_RNA) where: Base-Base interactions energy: -41.751 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.284 local terms energy: -76.283258 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -385.462909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.462909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.462909 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -109.213 Base-Backbone interact. energy: -0.217 local terms energy: -119.906106 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -369.586786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.586786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.586786 (E_RNA) where: Base-Base interactions energy: -248.217 where: short stacking energy: -110.295 Base-Backbone interact. energy: -0.026 local terms energy: -121.343949 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -32.664 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: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -366.396982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.396982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.396982 (E_RNA) where: Base-Base interactions energy: -246.511 where: short stacking energy: -105.166 Base-Backbone interact. energy: -0.513 local terms energy: -119.373137 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -32.483 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -371.372067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.372067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.372067 (E_RNA) where: Base-Base interactions energy: -245.149 where: short stacking energy: -106.143 Base-Backbone interact. energy: -0.845 local terms energy: -125.377658 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -355.988556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.988556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.988556 (E_RNA) where: Base-Base interactions energy: -245.515 where: short stacking energy: -99.722 Base-Backbone interact. energy: -0.669 local terms energy: -109.803977 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -31.620 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -346.715654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.715654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.715654 (E_RNA) where: Base-Base interactions energy: -252.680 where: short stacking energy: -107.004 Base-Backbone interact. energy: 0.984 local terms energy: -95.019447 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -29.640 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -351.773495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.773495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.773495 (E_RNA) where: Base-Base interactions energy: -249.611 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.245 local terms energy: -101.917418 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.063 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -338.172235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.172235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.172235 (E_RNA) where: Base-Base interactions energy: -236.894 where: short stacking energy: -107.245 Base-Backbone interact. energy: -0.729 local terms energy: -100.548928 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -129.446575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.446575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.446575 (E_RNA) where: Base-Base interactions energy: -74.866 where: short stacking energy: -46.486 Base-Backbone interact. energy: -0.383 local terms energy: -54.197406 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -111.709902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.709902 (E_RNA) where: Base-Base interactions energy: -43.111 where: short stacking energy: -35.958 Base-Backbone interact. energy: -0.620 local terms energy: -67.978651 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -388.235743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.235743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.235743 (E_RNA) where: Base-Base interactions energy: -277.997 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.049 local terms energy: -110.189333 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -30.955 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -381.931135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.931135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.931135 (E_RNA) where: Base-Base interactions energy: -263.873 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.062 local terms energy: -117.996471 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -33.062 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: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -369.047479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.047479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.047479 (E_RNA) where: Base-Base interactions energy: -253.505 where: short stacking energy: -110.692 Base-Backbone interact. energy: 0.703 local terms energy: -116.245897 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -361.452900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.452900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.452900 (E_RNA) where: Base-Base interactions energy: -254.430 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.008 local terms energy: -107.015736 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -350.851999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.851999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.851999 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -110.535 Base-Backbone interact. energy: -1.152 local terms energy: -113.905114 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -27.818 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: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -346.928375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.928375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.928375 (E_RNA) where: Base-Base interactions energy: -240.750 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.811 local terms energy: -105.367425 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -351.403241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.403241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.403241 (E_RNA) where: Base-Base interactions energy: -243.135 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.079 local terms energy: -108.189479 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -347.730538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.730538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.730538 (E_RNA) where: Base-Base interactions energy: -239.559 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.680 local terms energy: -107.491801 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -146.871895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.871895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.871895 (E_RNA) where: Base-Base interactions energy: -74.242 where: short stacking energy: -58.083 Base-Backbone interact. energy: -0.543 local terms energy: -72.087526 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -7.148 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: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -116.315541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.315541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.315541 (E_RNA) where: Base-Base interactions energy: -47.005 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.246 local terms energy: -69.064553 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -387.280531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.280531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.280531 (E_RNA) where: Base-Base interactions energy: -263.082 where: short stacking energy: -115.864 Base-Backbone interact. energy: -0.001 local terms energy: -124.197784 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -33.851 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -385.892271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.892271 (E_RNA) where: Base-Base interactions energy: -267.024 where: short stacking energy: -120.013 Base-Backbone interact. energy: -1.041 local terms energy: -117.827388 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -369.736519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.736519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.736519 (E_RNA) where: Base-Base interactions energy: -254.169 where: short stacking energy: -114.567 Base-Backbone interact. energy: -0.843 local terms energy: -114.724085 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -35.125 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: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -359.829158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.829158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.829158 (E_RNA) where: Base-Base interactions energy: -239.301 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.837 local terms energy: -119.690565 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -352.633179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.633179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.633179 (E_RNA) where: Base-Base interactions energy: -245.750 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.115 local terms energy: -106.768544 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -341.845178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.845178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.845178 (E_RNA) where: Base-Base interactions energy: -231.900 where: short stacking energy: -101.192 Base-Backbone interact. energy: -0.117 local terms energy: -109.827627 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -345.348631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.348631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.348631 (E_RNA) where: Base-Base interactions energy: -238.345 where: short stacking energy: -105.772 Base-Backbone interact. energy: 0.455 local terms energy: -107.458640 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -17.723 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -318.333048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.333048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.333048 (E_RNA) where: Base-Base interactions energy: -216.154 where: short stacking energy: -94.947 Base-Backbone interact. energy: -0.650 local terms energy: -101.528781 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -11.299 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: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -121.924700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.924700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.924700 (E_RNA) where: Base-Base interactions energy: -48.956 where: short stacking energy: -40.438 Base-Backbone interact. energy: -0.984 local terms energy: -71.985232 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -14.301 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: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -111.334674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.334674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.334674 (E_RNA) where: Base-Base interactions energy: -48.968 where: short stacking energy: -30.466 Base-Backbone interact. energy: -0.749 local terms energy: -61.617570 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -386.145023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.145023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.145023 (E_RNA) where: Base-Base interactions energy: -267.195 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.240 local terms energy: -118.709910 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -383.527744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.527744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.527744 (E_RNA) where: Base-Base interactions energy: -268.163 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.290 local terms energy: -115.075277 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -33.429 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: 180 Temperature: 1.000000 Total energy: -367.198367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.198367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.198367 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.048 local terms energy: -112.003611 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -370.566748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.566748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.566748 (E_RNA) where: Base-Base interactions energy: -254.911 where: short stacking energy: -110.741 Base-Backbone interact. energy: -0.200 local terms energy: -115.456061 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -342.930843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.930843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.930843 (E_RNA) where: Base-Base interactions energy: -237.815 where: short stacking energy: -100.128 Base-Backbone interact. energy: 0.151 local terms energy: -105.266817 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -17.031 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -340.327899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.327899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.327899 (E_RNA) where: Base-Base interactions energy: -231.785 where: short stacking energy: -93.274 Base-Backbone interact. energy: -1.889 local terms energy: -106.653982 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -347.484558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.484558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.484558 (E_RNA) where: Base-Base interactions energy: -227.934 where: short stacking energy: -105.232 Base-Backbone interact. energy: -0.641 local terms energy: -118.909222 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -326.574094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.574094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.574094 (E_RNA) where: Base-Base interactions energy: -215.768 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.019 local terms energy: -110.787294 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -24.992 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -105.145872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.145872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.145872 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -40.180 Base-Backbone interact. energy: -0.174 local terms energy: -59.625610 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -3.559 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -108.681381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.681381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.681381 (E_RNA) where: Base-Base interactions energy: -36.227 where: short stacking energy: -36.227 Base-Backbone interact. energy: -0.780 local terms energy: -71.674614 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -398.357131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.357131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.357131 (E_RNA) where: Base-Base interactions energy: -270.830 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.268 local terms energy: -127.259711 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -383.780286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.780286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.780286 (E_RNA) where: Base-Base interactions energy: -256.918 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.013 local terms energy: -126.849753 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -384.230395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.230395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.230395 (E_RNA) where: Base-Base interactions energy: -260.101 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.319 local terms energy: -123.810476 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -32.208 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -358.649799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.649799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.649799 (E_RNA) where: Base-Base interactions energy: -249.339 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.005 local terms energy: -109.305087 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -12.152 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: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -345.775907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.775907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.775907 (E_RNA) where: Base-Base interactions energy: -230.512 where: short stacking energy: -95.121 Base-Backbone interact. energy: -1.229 local terms energy: -114.035255 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -352.976543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.976543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.976543 (E_RNA) where: Base-Base interactions energy: -250.123 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.160 local terms energy: -102.693113 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -351.251756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.251756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.251756 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -94.026 Base-Backbone interact. energy: -0.899 local terms energy: -110.312107 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -26.689 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -327.209666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.209666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.209666 (E_RNA) where: Base-Base interactions energy: -225.662 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.049 local terms energy: -101.498918 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -120.178115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.178115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.178115 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -40.340 Base-Backbone interact. energy: -0.106 local terms energy: -79.493057 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -105.299515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.299515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.299515 (E_RNA) where: Base-Base interactions energy: -35.885 where: short stacking energy: -33.552 Base-Backbone interact. energy: 0.562 local terms energy: -69.976843 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -388.723400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.723400 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -111.486 Base-Backbone interact. energy: -0.008 local terms energy: -118.277913 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -387.358719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.358719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.358719 (E_RNA) where: Base-Base interactions energy: -269.409 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.022 local terms energy: -117.927725 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -35.006 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -376.629152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.629152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629152 (E_RNA) where: Base-Base interactions energy: -254.825 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.363 local terms energy: -121.441598 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -367.885827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.885827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.885827 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -111.360 Base-Backbone interact. energy: -0.346 local terms energy: -108.078699 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -347.886004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.886004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.886004 (E_RNA) where: Base-Base interactions energy: -246.997 where: short stacking energy: -98.177 Base-Backbone interact. energy: -0.069 local terms energy: -100.819907 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -15.335 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: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -348.577797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.577797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.577797 (E_RNA) where: Base-Base interactions energy: -248.112 where: short stacking energy: -103.542 Base-Backbone interact. energy: -0.056 local terms energy: -100.410410 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -27.636 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -333.853332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.853332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.853332 (E_RNA) where: Base-Base interactions energy: -222.040 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.213 local terms energy: -111.600475 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -31.492 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -325.130287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.130287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130287 (E_RNA) where: Base-Base interactions energy: -220.883 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.006 local terms energy: -104.242134 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -119.970637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.970637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.970637 (E_RNA) where: Base-Base interactions energy: -53.983 where: short stacking energy: -32.471 Base-Backbone interact. energy: -0.300 local terms energy: -65.687537 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -106.814344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.814344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.814344 (E_RNA) where: Base-Base interactions energy: -29.746 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.155 local terms energy: -76.913660 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -2.106 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -384.022308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.022308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.022308 (E_RNA) where: Base-Base interactions energy: -268.309 where: short stacking energy: -117.860 Base-Backbone interact. energy: -0.243 local terms energy: -115.470730 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -388.360740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.360740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.360740 (E_RNA) where: Base-Base interactions energy: -264.367 where: short stacking energy: -121.681 Base-Backbone interact. energy: -1.877 local terms energy: -122.116852 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -364.380928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.380928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.380928 (E_RNA) where: Base-Base interactions energy: -254.251 where: short stacking energy: -111.232 Base-Backbone interact. energy: -0.001 local terms energy: -110.128314 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -359.814497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.814497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.814497 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -113.835 Base-Backbone interact. energy: -0.282 local terms energy: -102.632491 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -350.816858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.816858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.816858 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.026 local terms energy: -114.022702 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -31.413 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -351.365120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.365120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.365120 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.286 local terms energy: -106.283829 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -346.023912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.023912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.023912 (E_RNA) where: Base-Base interactions energy: -245.015 where: short stacking energy: -98.534 Base-Backbone interact. energy: -0.039 local terms energy: -100.970362 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -28.062 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: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -306.371718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.371718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.371718 (E_RNA) where: Base-Base interactions energy: -220.929 where: short stacking energy: -93.160 Base-Backbone interact. energy: -0.345 local terms energy: -85.097903 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -137.577360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.577360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.577360 (E_RNA) where: Base-Base interactions energy: -63.775 where: short stacking energy: -63.775 Base-Backbone interact. energy: 1.669 local terms energy: -75.471912 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -8.675 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -109.310890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.310890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.310890 (E_RNA) where: Base-Base interactions energy: -42.537 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.236 local terms energy: -66.537429 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -387.055949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.055949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055949 (E_RNA) where: Base-Base interactions energy: -268.866 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.177 local terms energy: -118.013487 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -33.994 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: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -387.563449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.563449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.563449 (E_RNA) where: Base-Base interactions energy: -266.923 where: short stacking energy: -108.130 Base-Backbone interact. energy: -0.590 local terms energy: -120.050503 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -32.424 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: 184 Temperature: 1.000000 Total energy: -379.784684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.784684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.784684 (E_RNA) where: Base-Base interactions energy: -263.839 where: short stacking energy: -113.652 Base-Backbone interact. energy: -0.635 local terms energy: -115.310911 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -361.021674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.021674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.021674 (E_RNA) where: Base-Base interactions energy: -249.329 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.002 local terms energy: -111.691673 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -345.400867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.400867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.400867 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -99.391 Base-Backbone interact. energy: -0.150 local terms energy: -108.908686 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -345.440310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.440310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.440310 (E_RNA) where: Base-Base interactions energy: -245.491 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.004 local terms energy: -99.945286 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -8.589 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -31.355 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -344.879197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.879197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.879197 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -106.460 Base-Backbone interact. energy: -0.066 local terms energy: -105.682980 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -279.300423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.300423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.300423 (E_RNA) where: Base-Base interactions energy: -191.776 where: short stacking energy: -83.456 Base-Backbone interact. energy: -0.224 local terms energy: -87.300290 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -22.299 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -117.936657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.936657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.936657 (E_RNA) where: Base-Base interactions energy: -47.853 where: short stacking energy: -46.256 Base-Backbone interact. energy: -0.089 local terms energy: -69.994569 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -119.653184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.653184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.653184 (E_RNA) where: Base-Base interactions energy: -47.382 where: short stacking energy: -42.976 Base-Backbone interact. energy: 0.018 local terms energy: -72.288570 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -9.259 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: 185 Temperature: 0.900000 Total energy: -375.401079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.401079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.401079 (E_RNA) where: Base-Base interactions energy: -258.180 where: short stacking energy: -106.594 Base-Backbone interact. energy: -0.008 local terms energy: -117.212855 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -30.805 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -380.156610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.156610 (E_RNA) where: Base-Base interactions energy: -254.410 where: short stacking energy: -106.976 Base-Backbone interact. energy: -0.003 local terms energy: -125.743850 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -368.992115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.992115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.992115 (E_RNA) where: Base-Base interactions energy: -256.925 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.699 local terms energy: -111.368308 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -13.526 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: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -355.393743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.393743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.393743 (E_RNA) where: Base-Base interactions energy: -249.561 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.255 local terms energy: -105.577857 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -33.400 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -349.343314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.343314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.343314 (E_RNA) where: Base-Base interactions energy: -244.040 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.602 local terms energy: -104.700919 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -358.240458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.240458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.240458 (E_RNA) where: Base-Base interactions energy: -245.340 where: short stacking energy: -110.941 Base-Backbone interact. energy: 0.610 local terms energy: -113.510276 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -32.284 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -334.921334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.921334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.921334 (E_RNA) where: Base-Base interactions energy: -225.312 where: short stacking energy: -80.891 Base-Backbone interact. energy: -0.802 local terms energy: -108.807117 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -332.153716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.153716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.153716 (E_RNA) where: Base-Base interactions energy: -236.368 where: short stacking energy: -97.298 Base-Backbone interact. energy: -0.314 local terms energy: -95.471261 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -125.766690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.766690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.766690 (E_RNA) where: Base-Base interactions energy: -61.405 where: short stacking energy: -50.149 Base-Backbone interact. energy: 0.588 local terms energy: -64.949574 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -114.459010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.459010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.459010 (E_RNA) where: Base-Base interactions energy: -42.554 where: short stacking energy: -37.658 Base-Backbone interact. energy: -0.639 local terms energy: -71.266100 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -395.229396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.229396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.229396 (E_RNA) where: Base-Base interactions energy: -274.410 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.208 local terms energy: -120.610823 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -36.856 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -374.675622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.675622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.675622 (E_RNA) where: Base-Base interactions energy: -265.208 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.643 local terms energy: -108.823787 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -364.428306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.428306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.428306 (E_RNA) where: Base-Base interactions energy: -248.110 where: short stacking energy: -99.671 Base-Backbone interact. energy: -0.967 local terms energy: -115.351169 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -371.069953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.069953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.069953 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -115.761 Base-Backbone interact. energy: -0.026 local terms energy: -108.886421 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -360.146660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.146660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.146660 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -109.801 Base-Backbone interact. energy: -0.996 local terms energy: -115.953995 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -329.252791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.252791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.252791 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -88.649 Base-Backbone interact. energy: -0.835 local terms energy: -101.926894 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -8.816 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: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -337.829916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.829916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.829916 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -91.871 Base-Backbone interact. energy: -0.130 local terms energy: -107.814104 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -326.202601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.202601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.202601 (E_RNA) where: Base-Base interactions energy: -230.257 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.940 local terms energy: -95.005538 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.653 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -134.916201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.916201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.916201 (E_RNA) where: Base-Base interactions energy: -61.578 where: short stacking energy: -56.797 Base-Backbone interact. energy: -0.340 local terms energy: -72.998754 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -121.782816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.782816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.782816 (E_RNA) where: Base-Base interactions energy: -52.792 where: short stacking energy: -37.465 Base-Backbone interact. energy: -0.149 local terms energy: -68.841835 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -2.688 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -388.681913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.681913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.681913 (E_RNA) where: Base-Base interactions energy: -267.533 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.344 local terms energy: -120.804976 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -371.227122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.227122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.227122 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -104.253 Base-Backbone interact. energy: -0.094 local terms energy: -115.514480 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -31.187 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -372.935224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.935224 (E_RNA) where: Base-Base interactions energy: -254.396 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.049 local terms energy: -118.490240 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -32.964 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: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -369.044253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.044253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.044253 (E_RNA) where: Base-Base interactions energy: -252.135 where: short stacking energy: -100.070 Base-Backbone interact. energy: -0.432 local terms energy: -116.477184 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -341.136678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.136678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.136678 (E_RNA) where: Base-Base interactions energy: -224.341 where: short stacking energy: -99.593 Base-Backbone interact. energy: -0.321 local terms energy: -116.473959 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -27.704 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: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -354.370783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.370783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.370783 (E_RNA) where: Base-Base interactions energy: -240.749 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.011 local terms energy: -113.610165 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -331.313427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.313427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.313427 (E_RNA) where: Base-Base interactions energy: -230.810 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.224 local terms energy: -100.279577 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -27.915 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -328.862005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.862005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.862005 (E_RNA) where: Base-Base interactions energy: -234.787 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.093 local terms energy: -93.981745 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -9.971 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -13.471 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -119.698340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.698340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.698340 (E_RNA) where: Base-Base interactions energy: -51.760 where: short stacking energy: -39.997 Base-Backbone interact. energy: -0.122 local terms energy: -67.816830 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -9.597 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -119.054797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.054797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.054797 (E_RNA) where: Base-Base interactions energy: -46.773 where: short stacking energy: -38.086 Base-Backbone interact. energy: -0.444 local terms energy: -71.837831 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -378.556275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.556275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.556275 (E_RNA) where: Base-Base interactions energy: -268.174 where: short stacking energy: -112.618 Base-Backbone interact. energy: -0.004 local terms energy: -110.377827 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -32.575 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: 188 Temperature: 0.950000 Total energy: -376.584854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.584854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.584854 (E_RNA) where: Base-Base interactions energy: -256.994 where: short stacking energy: -109.070 Base-Backbone interact. energy: -1.287 local terms energy: -118.303947 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -383.664728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.664728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.664728 (E_RNA) where: Base-Base interactions energy: -259.839 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.012 local terms energy: -123.812856 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -33.107 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -356.731631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.731631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.731631 (E_RNA) where: Base-Base interactions energy: -245.119 where: short stacking energy: -103.226 Base-Backbone interact. energy: -0.546 local terms energy: -111.066700 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -31.222 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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -356.336299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.336299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.336299 (E_RNA) where: Base-Base interactions energy: -241.972 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.581 local terms energy: -113.783557 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -344.745326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.745326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.745326 (E_RNA) where: Base-Base interactions energy: -246.416 where: short stacking energy: -102.743 Base-Backbone interact. energy: -0.909 local terms energy: -97.420021 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -32.267 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -344.403905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.403905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.403905 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -90.938 Base-Backbone interact. energy: -0.790 local terms energy: -112.910001 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -27.343 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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -322.762367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.762367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.762367 (E_RNA) where: Base-Base interactions energy: -226.391 where: short stacking energy: -86.576 Base-Backbone interact. energy: -0.715 local terms energy: -95.657097 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -122.959639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.959639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.959639 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -32.212 Base-Backbone interact. energy: -0.806 local terms energy: -72.685482 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -112.934083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.934083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.934083 (E_RNA) where: Base-Base interactions energy: -39.280 where: short stacking energy: -38.247 Base-Backbone interact. energy: 1.647 local terms energy: -75.301499 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -388.526076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.526076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.526076 (E_RNA) where: Base-Base interactions energy: -263.496 where: short stacking energy: -108.231 Base-Backbone interact. energy: -0.319 local terms energy: -124.711070 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -36.931 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -379.676462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.676462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.676462 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.080 local terms energy: -113.358757 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -374.810980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.810980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.810980 (E_RNA) where: Base-Base interactions energy: -254.797 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.664 local terms energy: -119.349725 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -32.761 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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -362.247505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.247505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247505 (E_RNA) where: Base-Base interactions energy: -257.892 where: short stacking energy: -109.296 Base-Backbone interact. energy: -0.082 local terms energy: -104.273421 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -356.520361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.520361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.520361 (E_RNA) where: Base-Base interactions energy: -247.397 where: short stacking energy: -103.436 Base-Backbone interact. energy: -0.330 local terms energy: -108.793258 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -345.479442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.479442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.479442 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.553 local terms energy: -109.361168 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -332.072089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.072089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.072089 (E_RNA) where: Base-Base interactions energy: -237.697 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.099 local terms energy: -94.275129 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -7.690 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -312.473069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.473069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.473069 (E_RNA) where: Base-Base interactions energy: -221.313 where: short stacking energy: -85.396 Base-Backbone interact. energy: 0.497 local terms energy: -91.657171 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -140.814899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.814899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.814899 (E_RNA) where: Base-Base interactions energy: -62.110 where: short stacking energy: -57.812 Base-Backbone interact. energy: -0.050 local terms energy: -78.654511 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -109.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.184301 (E_RNA) where: Base-Base interactions energy: -53.149 where: short stacking energy: -49.738 Base-Backbone interact. energy: 0.905 local terms energy: -56.939476 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -1.247 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -386.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.745260 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -114.297 Base-Backbone interact. energy: -0.474 local terms energy: -119.594371 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -35.064 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -371.608804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.608804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.608804 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -110.596 Base-Backbone interact. energy: -0.553 local terms energy: -119.845884 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -370.643698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.643698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.643698 (E_RNA) where: Base-Base interactions energy: -257.454 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.667 local terms energy: -112.522084 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -32.599 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -369.876483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.876483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.876483 (E_RNA) where: Base-Base interactions energy: -258.332 where: short stacking energy: -110.766 Base-Backbone interact. energy: -0.005 local terms energy: -111.539384 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -353.934496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.934496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.934496 (E_RNA) where: Base-Base interactions energy: -243.445 where: short stacking energy: -84.571 Base-Backbone interact. energy: -1.191 local terms energy: -109.298392 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -28.369 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -330.149598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.149598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.149598 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.187 local terms energy: -102.463867 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -327.258307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.258307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.258307 (E_RNA) where: Base-Base interactions energy: -240.232 where: short stacking energy: -95.943 Base-Backbone interact. energy: -0.250 local terms energy: -86.776122 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -20.458 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -324.866794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.866794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.866794 (E_RNA) where: Base-Base interactions energy: -223.828 where: short stacking energy: -90.796 Base-Backbone interact. energy: -0.492 local terms energy: -100.547177 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -118.332061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.332061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.332061 (E_RNA) where: Base-Base interactions energy: -38.014 where: short stacking energy: -31.037 Base-Backbone interact. energy: -0.289 local terms energy: -80.029456 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -4.156 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: 190 Temperature: 1.350000 Total energy: -124.243027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.243027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.243027 (E_RNA) where: Base-Base interactions energy: -61.380 where: short stacking energy: -45.691 Base-Backbone interact. energy: -1.626 local terms energy: -61.236787 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -6.920 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: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -385.750329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.750329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.750329 (E_RNA) where: Base-Base interactions energy: -266.790 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.618 local terms energy: -118.341553 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -34.874 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -375.994957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.994957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.994957 (E_RNA) where: Base-Base interactions energy: -264.289 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.910 local terms energy: -110.796330 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -358.138669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.138669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.138669 (E_RNA) where: Base-Base interactions energy: -252.983 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.306 local terms energy: -104.849277 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -362.484721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.484721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.484721 (E_RNA) where: Base-Base interactions energy: -244.991 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.063 local terms energy: -117.431202 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -372.846240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.846240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.846240 (E_RNA) where: Base-Base interactions energy: -258.882 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.003 local terms energy: -113.961028 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -336.344088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.344088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.344088 (E_RNA) where: Base-Base interactions energy: -235.114 where: short stacking energy: -88.942 Base-Backbone interact. energy: -0.524 local terms energy: -100.706311 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -305.811490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.811490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.811490 (E_RNA) where: Base-Base interactions energy: -216.151 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.237 local terms energy: -89.422634 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -323.109092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.109092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.109092 (E_RNA) where: Base-Base interactions energy: -227.081 where: short stacking energy: -79.257 Base-Backbone interact. energy: -0.072 local terms energy: -95.955836 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -114.451529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.451529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.451529 (E_RNA) where: Base-Base interactions energy: -44.919 where: short stacking energy: -35.547 Base-Backbone interact. energy: -0.294 local terms energy: -69.238540 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -16.233 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -109.084963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.084963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.084963 (E_RNA) where: Base-Base interactions energy: -49.279 where: short stacking energy: -48.382 Base-Backbone interact. energy: -0.116 local terms energy: -59.690401 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -388.051216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.051216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.051216 (E_RNA) where: Base-Base interactions energy: -268.918 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.488 local terms energy: -118.645344 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -377.317527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.317527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.317527 (E_RNA) where: Base-Base interactions energy: -254.546 where: short stacking energy: -109.743 Base-Backbone interact. energy: 0.979 local terms energy: -123.750543 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -365.190209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.190209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.190209 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -116.498 Base-Backbone interact. energy: -0.016 local terms energy: -114.743017 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -356.284020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.284020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.284020 (E_RNA) where: Base-Base interactions energy: -237.975 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.011 local terms energy: -118.297986 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -342.034676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.034676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.034676 (E_RNA) where: Base-Base interactions energy: -239.613 where: short stacking energy: -96.072 Base-Backbone interact. energy: -0.311 local terms energy: -102.110052 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -339.553885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.553885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.553885 (E_RNA) where: Base-Base interactions energy: -222.518 where: short stacking energy: -91.230 Base-Backbone interact. energy: 0.114 local terms energy: -117.149847 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -30.991 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -327.583497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.583497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.583497 (E_RNA) where: Base-Base interactions energy: -230.381 where: short stacking energy: -97.863 Base-Backbone interact. energy: 0.323 local terms energy: -97.525532 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -313.640464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.640464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.640464 (E_RNA) where: Base-Base interactions energy: -215.552 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.204 local terms energy: -97.884625 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -126.270380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.270380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.270380 (E_RNA) where: Base-Base interactions energy: -47.502 where: short stacking energy: -33.763 Base-Backbone interact. energy: -0.703 local terms energy: -78.065177 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -124.305443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.305443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.305443 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -36.766 Base-Backbone interact. energy: -0.293 local terms energy: -84.039480 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -390.898246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.898246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.898246 (E_RNA) where: Base-Base interactions energy: -270.719 where: short stacking energy: -115.230 Base-Backbone interact. energy: -0.415 local terms energy: -119.764100 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -383.866312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.866312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.866312 (E_RNA) where: Base-Base interactions energy: -267.657 where: short stacking energy: -118.505 Base-Backbone interact. energy: -1.161 local terms energy: -115.048226 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -32.767 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: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -371.712677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.712677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.712677 (E_RNA) where: Base-Base interactions energy: -261.608 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.033 local terms energy: -110.072067 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -365.694999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.694999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.694999 (E_RNA) where: Base-Base interactions energy: -247.774 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.239 local terms energy: -117.682444 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -346.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.585069 (E_RNA) where: Base-Base interactions energy: -237.072 where: short stacking energy: -99.176 Base-Backbone interact. energy: -0.023 local terms energy: -109.489733 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -27.065 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: 193 Temperature: 1.150000 Total energy: -331.649548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.649548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.649548 (E_RNA) where: Base-Base interactions energy: -235.876 where: short stacking energy: -96.569 Base-Backbone interact. energy: -0.774 local terms energy: -94.999611 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -7.971 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -344.496171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.496171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.496171 (E_RNA) where: Base-Base interactions energy: -241.668 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.489 local terms energy: -102.339562 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -29.542 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -330.870715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.870715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.870715 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -94.575 Base-Backbone interact. energy: -0.041 local terms energy: -89.276830 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -166.304648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.304648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.304648 (E_RNA) where: Base-Base interactions energy: -81.715 where: short stacking energy: -57.692 Base-Backbone interact. energy: -0.287 local terms energy: -84.302733 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -108.487863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.487863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.487863 (E_RNA) where: Base-Base interactions energy: -42.142 where: short stacking energy: -33.231 Base-Backbone interact. energy: 0.421 local terms energy: -66.766643 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -4.128 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -383.451516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.451516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.451516 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.042 local terms energy: -114.223346 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -378.249333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.249333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249333 (E_RNA) where: Base-Base interactions energy: -256.159 where: short stacking energy: -110.951 Base-Backbone interact. energy: -0.003 local terms energy: -122.087128 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -36.976 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -368.110820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.110820 (E_RNA) where: Base-Base interactions energy: -254.775 where: short stacking energy: -108.134 Base-Backbone interact. energy: -0.709 local terms energy: -112.627216 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -366.464933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.464933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.464933 (E_RNA) where: Base-Base interactions energy: -253.489 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.606 local terms energy: -112.369929 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -358.716164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.716164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.716164 (E_RNA) where: Base-Base interactions energy: -243.725 where: short stacking energy: -95.109 Base-Backbone interact. energy: -1.203 local terms energy: -113.787747 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -345.067885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.067885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.067885 (E_RNA) where: Base-Base interactions energy: -233.494 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.007 local terms energy: -111.566869 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -345.889264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.889264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.889264 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -107.296 Base-Backbone interact. energy: -0.720 local terms energy: -104.749056 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -326.637484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.637484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.637484 (E_RNA) where: Base-Base interactions energy: -225.222 where: short stacking energy: -89.701 Base-Backbone interact. energy: -0.164 local terms energy: -101.251401 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -167.444104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.444104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.444104 (E_RNA) where: Base-Base interactions energy: -83.618 where: short stacking energy: -38.307 Base-Backbone interact. energy: -0.281 local terms energy: -83.545521 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -113.758821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.758821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.758821 (E_RNA) where: Base-Base interactions energy: -48.022 where: short stacking energy: -46.153 Base-Backbone interact. energy: -0.182 local terms energy: -65.554721 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -386.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.705425 (E_RNA) where: Base-Base interactions energy: -269.165 where: short stacking energy: -119.322 Base-Backbone interact. energy: 1.512 local terms energy: -119.051783 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -365.965781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.965781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.965781 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -105.475 Base-Backbone interact. energy: 0.586 local terms energy: -120.150964 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -374.322324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.322324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.322324 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -103.928 Base-Backbone interact. energy: -0.014 local terms energy: -116.482918 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -362.351786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.351786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.351786 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.443 local terms energy: -106.542612 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -354.115882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.115882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.115882 (E_RNA) where: Base-Base interactions energy: -240.294 where: short stacking energy: -100.041 Base-Backbone interact. energy: -0.035 local terms energy: -113.786580 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -356.395628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.395628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.395628 (E_RNA) where: Base-Base interactions energy: -246.683 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.589 local terms energy: -109.123543 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -339.697231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.697231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.697231 (E_RNA) where: Base-Base interactions energy: -234.704 where: short stacking energy: -103.439 Base-Backbone interact. energy: -0.002 local terms energy: -104.991150 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -31.176 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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -318.776959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.776959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.776959 (E_RNA) where: Base-Base interactions energy: -220.347 where: short stacking energy: -83.400 Base-Backbone interact. energy: -1.158 local terms energy: -97.271981 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -126.842178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.842178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.842178 (E_RNA) where: Base-Base interactions energy: -59.928 where: short stacking energy: -50.499 Base-Backbone interact. energy: -0.125 local terms energy: -66.789490 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -113.749083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.749083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.749083 (E_RNA) where: Base-Base interactions energy: -47.626 where: short stacking energy: -35.715 Base-Backbone interact. energy: -0.186 local terms energy: -65.936617 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -382.768626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.768626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.768626 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -109.535 Base-Backbone interact. energy: -0.489 local terms energy: -119.636184 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -381.516756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.516756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.516756 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -114.140 Base-Backbone interact. energy: -0.785 local terms energy: -112.495204 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -30.759 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -363.604752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.604752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.604752 (E_RNA) where: Base-Base interactions energy: -252.278 where: short stacking energy: -107.057 Base-Backbone interact. energy: -0.419 local terms energy: -110.907813 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -31.089 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -369.623873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.623873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.623873 (E_RNA) where: Base-Base interactions energy: -258.029 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.793 local terms energy: -110.802044 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -360.572850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.572850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.572850 (E_RNA) where: Base-Base interactions energy: -243.134 where: short stacking energy: -103.212 Base-Backbone interact. energy: -0.622 local terms energy: -116.816362 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -31.258 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -355.606701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.606701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.606701 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.244 local terms energy: -101.814940 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -316.502285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.502285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.502285 (E_RNA) where: Base-Base interactions energy: -218.969 where: short stacking energy: -93.007 Base-Backbone interact. energy: -0.191 local terms energy: -97.342464 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.970 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -343.423892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.423892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.423892 (E_RNA) where: Base-Base interactions energy: -231.714 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.002 local terms energy: -111.708581 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -15.363 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: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -108.593676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.593676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.593676 (E_RNA) where: Base-Base interactions energy: -52.034 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.223 local terms energy: -56.336455 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -1.301 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -114.007835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.007835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.007835 (E_RNA) where: Base-Base interactions energy: -50.435 where: short stacking energy: -39.452 Base-Backbone interact. energy: -0.633 local terms energy: -62.939926 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.824 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: 197 Temperature: 0.900000 Total energy: -378.318851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.318851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.318851 (E_RNA) where: Base-Base interactions energy: -255.629 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.365 local terms energy: -122.324642 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -386.638539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.638539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.638539 (E_RNA) where: Base-Base interactions energy: -269.521 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.007 local terms energy: -117.110589 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -34.602 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -366.997959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.997959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.997959 (E_RNA) where: Base-Base interactions energy: -251.141 where: short stacking energy: -98.759 Base-Backbone interact. energy: -0.008 local terms energy: -115.848215 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -375.607564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.607564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.607564 (E_RNA) where: Base-Base interactions energy: -260.807 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.620 local terms energy: -114.180641 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -361.486507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.486507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.486507 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -99.947 Base-Backbone interact. energy: -0.619 local terms energy: -123.143294 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -32.108 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -351.886044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.886044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.886044 (E_RNA) where: Base-Base interactions energy: -243.593 where: short stacking energy: -106.687 Base-Backbone interact. energy: -1.255 local terms energy: -107.037400 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -31.872 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: 197 Temperature: 1.200000 Total energy: -332.423580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.423580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.423580 (E_RNA) where: Base-Base interactions energy: -228.516 where: short stacking energy: -100.763 Base-Backbone interact. energy: -1.323 local terms energy: -102.585151 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -17.650 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -342.992277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.992277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.992277 (E_RNA) where: Base-Base interactions energy: -239.125 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.612 local terms energy: -103.255292 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -118.597263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.597263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.597263 (E_RNA) where: Base-Base interactions energy: -45.401 where: short stacking energy: -40.991 Base-Backbone interact. energy: 0.301 local terms energy: -73.497866 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -130.129555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.129555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.129555 (E_RNA) where: Base-Base interactions energy: -56.145 where: short stacking energy: -55.799 Base-Backbone interact. energy: 3.426 local terms energy: -77.410930 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -14.381 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -386.627153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.627153 (E_RNA) where: Base-Base interactions energy: -266.453 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.294 local terms energy: -119.880212 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -381.361586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.361586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.361586 (E_RNA) where: Base-Base interactions energy: -264.120 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.005 local terms energy: -117.236416 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -34.498 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: 198 Temperature: 1.000000 Total energy: -373.843297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.843297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.843297 (E_RNA) where: Base-Base interactions energy: -266.179 where: short stacking energy: -118.099 Base-Backbone interact. energy: 2.079 local terms energy: -109.743278 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -31.958 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -346.547814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.547814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.547814 (E_RNA) where: Base-Base interactions energy: -239.265 where: short stacking energy: -98.183 Base-Backbone interact. energy: -0.287 local terms energy: -106.996121 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -19.303 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -372.444454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.444454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.444454 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.498 local terms energy: -112.635201 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -340.284007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.284007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.284007 (E_RNA) where: Base-Base interactions energy: -233.033 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.624 local terms energy: -106.627923 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -32.394 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: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -331.573799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.573799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.573799 (E_RNA) where: Base-Base interactions energy: -230.846 where: short stacking energy: -94.201 Base-Backbone interact. energy: -0.108 local terms energy: -100.619567 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -13.714 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -334.034908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.034908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.034908 (E_RNA) where: Base-Base interactions energy: -230.330 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.360 local terms energy: -103.345107 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -104.939586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.939586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.939586 (E_RNA) where: Base-Base interactions energy: -34.354 where: short stacking energy: -32.803 Base-Backbone interact. energy: -0.539 local terms energy: -70.046468 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: 2.149 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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -106.817047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.817047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.817047 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -36.525 Base-Backbone interact. energy: 0.730 local terms energy: -68.584225 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -10.022 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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -384.328616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.328616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.328616 (E_RNA) where: Base-Base interactions energy: -265.358 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.012 local terms energy: -118.958778 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -373.409576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.409576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409576 (E_RNA) where: Base-Base interactions energy: -258.381 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.003 local terms energy: -115.024978 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -359.860532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.860532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.860532 (E_RNA) where: Base-Base interactions energy: -247.017 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.761 local terms energy: -112.082884 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -365.998442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.998442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.998442 (E_RNA) where: Base-Base interactions energy: -248.982 where: short stacking energy: -110.188 Base-Backbone interact. energy: -1.206 local terms energy: -115.809904 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -371.464588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.464588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.464588 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.014 local terms energy: -113.001227 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -340.590175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.590175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.590175 (E_RNA) where: Base-Base interactions energy: -237.560 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.104 local terms energy: -102.926395 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -334.784151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.784151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.784151 (E_RNA) where: Base-Base interactions energy: -230.620 where: short stacking energy: -94.922 Base-Backbone interact. energy: -0.005 local terms energy: -104.159433 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -18.465 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -322.680203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.680203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.680203 (E_RNA) where: Base-Base interactions energy: -228.403 where: short stacking energy: -95.719 Base-Backbone interact. energy: -0.062 local terms energy: -94.214564 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -12.775 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -118.104947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.104947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.104947 (E_RNA) where: Base-Base interactions energy: -54.177 where: short stacking energy: -47.833 Base-Backbone interact. energy: 0.397 local terms energy: -64.324358 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -9.743 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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -107.478285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.478285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.478285 (E_RNA) where: Base-Base interactions energy: -40.830 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.126 local terms energy: -66.522271 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -394.843746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.843746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.843746 (E_RNA) where: Base-Base interactions energy: -270.942 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.005 local terms energy: -123.895959 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -381.323331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.323331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.323331 (E_RNA) where: Base-Base interactions energy: -260.032 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.017 local terms energy: -121.274139 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -32.660 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: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -354.516136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.516136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.516136 (E_RNA) where: Base-Base interactions energy: -239.031 where: short stacking energy: -104.579 Base-Backbone interact. energy: -0.028 local terms energy: -115.457401 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -33.094 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: 200 Temperature: 1.050000 Total energy: -350.481731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.481731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.481731 (E_RNA) where: Base-Base interactions energy: -236.163 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.833 local terms energy: -113.485663 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -367.716471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.716471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.716471 (E_RNA) where: Base-Base interactions energy: -255.372 where: short stacking energy: -109.611 Base-Backbone interact. energy: -0.471 local terms energy: -111.873049 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -342.464814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.464814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.464814 (E_RNA) where: Base-Base interactions energy: -240.347 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.299 local terms energy: -101.819175 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -28.572 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -330.933166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.933166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.933166 (E_RNA) where: Base-Base interactions energy: -222.895 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.768 local terms energy: -107.270083 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.048 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: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -326.724229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.724229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.724229 (E_RNA) where: Base-Base interactions energy: -218.548 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.229 local terms energy: -107.947268 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -30.652 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: 200 Temperature: 1.300000 Total energy: -121.471312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.471312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.471312 (E_RNA) where: Base-Base interactions energy: -58.436 where: short stacking energy: -42.440 Base-Backbone interact. energy: -0.354 local terms energy: -62.681337 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -116.177129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.177129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.177129 (E_RNA) where: Base-Base interactions energy: -50.900 where: short stacking energy: -31.001 Base-Backbone interact. energy: -0.489 local terms energy: -64.787951 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -373.493283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.493283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.493283 (E_RNA) where: Base-Base interactions energy: -259.978 where: short stacking energy: -108.005 Base-Backbone interact. energy: -0.041 local terms energy: -113.473766 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -30.659 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -388.003503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.003503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.003503 (E_RNA) where: Base-Base interactions energy: -274.262 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.009 local terms energy: -113.731820 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -356.363246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.363246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.363246 (E_RNA) where: Base-Base interactions energy: -245.474 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.023 local terms energy: -110.866795 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -33.702 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -354.943074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.943074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.943074 (E_RNA) where: Base-Base interactions energy: -245.261 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.122 local terms energy: -109.559969 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -27.938 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -354.017506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.017506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.017506 (E_RNA) where: Base-Base interactions energy: -242.688 where: short stacking energy: -95.998 Base-Backbone interact. energy: -0.012 local terms energy: -111.317307 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -353.420299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.420299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.420299 (E_RNA) where: Base-Base interactions energy: -240.797 where: short stacking energy: -102.672 Base-Backbone interact. energy: -0.000 local terms energy: -112.622966 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -30.566 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -322.585583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.585583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.585583 (E_RNA) where: Base-Base interactions energy: -233.294 where: short stacking energy: -90.667 Base-Backbone interact. energy: 1.006 local terms energy: -90.297038 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -11.691 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: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -319.894334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.894334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.894334 (E_RNA) where: Base-Base interactions energy: -220.859 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.283 local terms energy: -98.752296 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -25.079 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -117.362114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.362114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.362114 (E_RNA) where: Base-Base interactions energy: -53.254 where: short stacking energy: -39.717 Base-Backbone interact. energy: -0.143 local terms energy: -63.965207 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -13.037 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -119.332681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.332681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.332681 (E_RNA) where: Base-Base interactions energy: -43.671 where: short stacking energy: -43.671 Base-Backbone interact. energy: -0.012 local terms energy: -75.649908 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -13.765 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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -388.422323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.422323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.422323 (E_RNA) where: Base-Base interactions energy: -269.755 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.044 local terms energy: -118.623114 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -376.238947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.238947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.238947 (E_RNA) where: Base-Base interactions energy: -268.963 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.363 local terms energy: -106.912637 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -373.328556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.328556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.328556 (E_RNA) where: Base-Base interactions energy: -251.394 where: short stacking energy: -110.936 Base-Backbone interact. energy: -0.001 local terms energy: -121.933363 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -370.230990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.230990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.230990 (E_RNA) where: Base-Base interactions energy: -250.652 where: short stacking energy: -98.800 Base-Backbone interact. energy: -0.993 local terms energy: -118.585541 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -357.571869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571869 (E_RNA) where: Base-Base interactions energy: -247.999 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.006 local terms energy: -109.566878 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -32.838 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: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -352.768861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.768861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.768861 (E_RNA) where: Base-Base interactions energy: -233.486 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.165 local terms energy: -119.117772 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -348.926988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.926988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.926988 (E_RNA) where: Base-Base interactions energy: -240.815 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.839 local terms energy: -107.273237 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -336.580936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.580936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.580936 (E_RNA) where: Base-Base interactions energy: -231.714 where: short stacking energy: -105.759 Base-Backbone interact. energy: 0.111 local terms energy: -104.977768 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -110.779381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.779381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.779381 (E_RNA) where: Base-Base interactions energy: -51.723 where: short stacking energy: -46.750 Base-Backbone interact. energy: 0.668 local terms energy: -59.724765 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -117.064554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.064554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.064554 (E_RNA) where: Base-Base interactions energy: -41.238 where: short stacking energy: -23.767 Base-Backbone interact. energy: -0.239 local terms energy: -75.586940 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -385.156874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.156874 (E_RNA) where: Base-Base interactions energy: -260.868 where: short stacking energy: -114.565 Base-Backbone interact. energy: -0.133 local terms energy: -124.156073 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -37.699 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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -385.982687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.982687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.982687 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -114.221 Base-Backbone interact. energy: 0.337 local terms energy: -121.757628 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -375.461396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.461396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.461396 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -107.751 Base-Backbone interact. energy: 0.145 local terms energy: -121.198576 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -365.561452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.561452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.561452 (E_RNA) where: Base-Base interactions energy: -252.257 where: short stacking energy: -109.384 Base-Backbone interact. energy: -0.006 local terms energy: -113.298910 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -353.513781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.513781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.513781 (E_RNA) where: Base-Base interactions energy: -234.472 where: short stacking energy: -97.795 Base-Backbone interact. energy: -0.283 local terms energy: -118.758875 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -20.450 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: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -369.994078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.994078 (E_RNA) where: Base-Base interactions energy: -254.958 where: short stacking energy: -110.110 Base-Backbone interact. energy: 0.152 local terms energy: -115.187998 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -329.597545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.597545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.597545 (E_RNA) where: Base-Base interactions energy: -229.124 where: short stacking energy: -97.632 Base-Backbone interact. energy: -0.223 local terms energy: -100.251392 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -15.877 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -325.233357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.233357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.233357 (E_RNA) where: Base-Base interactions energy: -228.468 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.295 local terms energy: -96.470673 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -23.343 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -112.134481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.134481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.134481 (E_RNA) where: Base-Base interactions energy: -52.141 where: short stacking energy: -44.027 Base-Backbone interact. energy: 0.140 local terms energy: -60.132985 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -1.558 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -127.799298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.799298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.799298 (E_RNA) where: Base-Base interactions energy: -53.554 where: short stacking energy: -44.194 Base-Backbone interact. energy: -0.512 local terms energy: -73.733150 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -395.514620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.514620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.514620 (E_RNA) where: Base-Base interactions energy: -278.323 where: short stacking energy: -122.652 Base-Backbone interact. energy: -0.599 local terms energy: -116.593251 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -383.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.307088 (E_RNA) where: Base-Base interactions energy: -266.917 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.133 local terms energy: -116.257047 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -372.371296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.371296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.371296 (E_RNA) where: Base-Base interactions energy: -261.129 where: short stacking energy: -114.744 Base-Backbone interact. energy: -0.062 local terms energy: -111.180358 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -364.957275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.957275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.957275 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -110.286 Base-Backbone interact. energy: -0.018 local terms energy: -113.478660 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -345.071579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.071579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.071579 (E_RNA) where: Base-Base interactions energy: -233.984 where: short stacking energy: -101.434 Base-Backbone interact. energy: -0.020 local terms energy: -111.067596 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -349.772435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.772435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.772435 (E_RNA) where: Base-Base interactions energy: -242.916 where: short stacking energy: -94.830 Base-Backbone interact. energy: 0.355 local terms energy: -107.211034 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -345.180126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.180126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.180126 (E_RNA) where: Base-Base interactions energy: -240.707 where: short stacking energy: -97.038 Base-Backbone interact. energy: -0.360 local terms energy: -104.112953 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -27.773 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -315.501503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.501503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.501503 (E_RNA) where: Base-Base interactions energy: -223.267 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.363 local terms energy: -91.871319 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -125.739106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.739106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.739106 (E_RNA) where: Base-Base interactions energy: -54.055 where: short stacking energy: -52.257 Base-Backbone interact. energy: 0.130 local terms energy: -71.813797 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -111.588993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.588993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.588993 (E_RNA) where: Base-Base interactions energy: -45.192 where: short stacking energy: -45.078 Base-Backbone interact. energy: -0.264 local terms energy: -66.132403 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.400 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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -386.185056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.185056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.185056 (E_RNA) where: Base-Base interactions energy: -263.216 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.291 local terms energy: -122.678352 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -376.278801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278801 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -110.910 Base-Backbone interact. energy: -0.002 local terms energy: -111.609862 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -376.419822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.419822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.419822 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -109.616 Base-Backbone interact. energy: -0.172 local terms energy: -110.446619 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -363.181698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.181698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.181698 (E_RNA) where: Base-Base interactions energy: -253.173 where: short stacking energy: -94.610 Base-Backbone interact. energy: -0.895 local terms energy: -109.113784 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -356.933707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.933707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.933707 (E_RNA) where: Base-Base interactions energy: -252.581 where: short stacking energy: -107.200 Base-Backbone interact. energy: -0.815 local terms energy: -103.537773 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -353.847595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.847595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.847595 (E_RNA) where: Base-Base interactions energy: -242.087 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.345 local terms energy: -111.415677 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -346.167595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.167595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.167595 (E_RNA) where: Base-Base interactions energy: -235.300 where: short stacking energy: -108.660 Base-Backbone interact. energy: -0.220 local terms energy: -110.647796 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -335.112500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.112500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112500 (E_RNA) where: Base-Base interactions energy: -236.305 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.001 local terms energy: -98.806778 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -124.469847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.469847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.469847 (E_RNA) where: Base-Base interactions energy: -60.884 where: short stacking energy: -38.954 Base-Backbone interact. energy: 0.841 local terms energy: -64.426231 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -115.130160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.130160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.130160 (E_RNA) where: Base-Base interactions energy: -49.288 where: short stacking energy: -41.262 Base-Backbone interact. energy: -0.242 local terms energy: -65.600513 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -381.977157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.977157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.977157 (E_RNA) where: Base-Base interactions energy: -263.476 where: short stacking energy: -112.589 Base-Backbone interact. energy: -1.078 local terms energy: -117.423217 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -35.135 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: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -382.774092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.774092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.774092 (E_RNA) where: Base-Base interactions energy: -262.842 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.042 local terms energy: -119.890230 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -34.384 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: 206 Temperature: 1.000000 Total energy: -370.636661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.636661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.636661 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.007 local terms energy: -118.929659 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -361.159262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.159262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159262 (E_RNA) where: Base-Base interactions energy: -252.652 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.030 local terms energy: -108.476952 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -35.419 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: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -351.703587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.703587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.703587 (E_RNA) where: Base-Base interactions energy: -244.861 where: short stacking energy: -103.796 Base-Backbone interact. energy: -0.531 local terms energy: -106.311737 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -346.765462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.765462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.765462 (E_RNA) where: Base-Base interactions energy: -239.381 where: short stacking energy: -104.357 Base-Backbone interact. energy: -0.578 local terms energy: -106.806519 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -30.311 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -335.095315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.095315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.095315 (E_RNA) where: Base-Base interactions energy: -243.117 where: short stacking energy: -96.305 Base-Backbone interact. energy: -0.375 local terms energy: -91.603114 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -323.996101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.996101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.996101 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -93.013 Base-Backbone interact. energy: -0.100 local terms energy: -98.627988 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -123.562933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.562933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.562933 (E_RNA) where: Base-Base interactions energy: -48.424 where: short stacking energy: -48.424 Base-Backbone interact. energy: -0.015 local terms energy: -75.123739 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -110.670813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.670813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.670813 (E_RNA) where: Base-Base interactions energy: -42.021 where: short stacking energy: -31.420 Base-Backbone interact. energy: 0.134 local terms energy: -68.783971 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -383.125332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.125332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.125332 (E_RNA) where: Base-Base interactions energy: -261.578 where: short stacking energy: -106.235 Base-Backbone interact. energy: -0.500 local terms energy: -121.047403 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -381.248977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.248977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.248977 (E_RNA) where: Base-Base interactions energy: -269.660 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.706 local terms energy: -110.882642 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -371.824246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.824246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.824246 (E_RNA) where: Base-Base interactions energy: -254.485 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.168 local terms energy: -117.171766 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -359.822607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.822607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.822607 (E_RNA) where: Base-Base interactions energy: -257.194 where: short stacking energy: -104.558 Base-Backbone interact. energy: -0.192 local terms energy: -102.436298 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -353.340412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.340412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.340412 (E_RNA) where: Base-Base interactions energy: -237.667 where: short stacking energy: -101.736 Base-Backbone interact. energy: -0.275 local terms energy: -115.398635 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -346.117183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.117183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.117183 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -89.332 Base-Backbone interact. energy: -1.510 local terms energy: -116.374592 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -340.293263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.293263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.293263 (E_RNA) where: Base-Base interactions energy: -232.965 where: short stacking energy: -103.900 Base-Backbone interact. energy: -0.397 local terms energy: -106.931819 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -32.669 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -313.582754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.582754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.582754 (E_RNA) where: Base-Base interactions energy: -220.695 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.172 local terms energy: -92.715973 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -120.740281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.740281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.740281 (E_RNA) where: Base-Base interactions energy: -48.523 where: short stacking energy: -41.819 Base-Backbone interact. energy: -0.825 local terms energy: -71.391459 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -122.685460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.685460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.685460 (E_RNA) where: Base-Base interactions energy: -50.529 where: short stacking energy: -50.529 Base-Backbone interact. energy: -0.087 local terms energy: -72.069003 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -10.356 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: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -385.332361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.332361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.332361 (E_RNA) where: Base-Base interactions energy: -264.606 where: short stacking energy: -116.543 Base-Backbone interact. energy: 0.098 local terms energy: -120.824306 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -35.218 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -368.322033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.322033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.322033 (E_RNA) where: Base-Base interactions energy: -256.805 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.008 local terms energy: -111.509410 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -361.176872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.176872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.176872 (E_RNA) where: Base-Base interactions energy: -241.074 where: short stacking energy: -111.666 Base-Backbone interact. energy: -0.373 local terms energy: -119.729869 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -373.447034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.447034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.447034 (E_RNA) where: Base-Base interactions energy: -253.890 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.290 local terms energy: -119.266957 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -349.725926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.725926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.725926 (E_RNA) where: Base-Base interactions energy: -236.421 where: short stacking energy: -84.903 Base-Backbone interact. energy: -0.288 local terms energy: -113.017060 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -28.926 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -355.285389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.285389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.285389 (E_RNA) where: Base-Base interactions energy: -250.907 where: short stacking energy: -108.581 Base-Backbone interact. energy: -0.460 local terms energy: -103.917883 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -342.788555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.788555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.788555 (E_RNA) where: Base-Base interactions energy: -225.316 where: short stacking energy: -90.510 Base-Backbone interact. energy: -0.028 local terms energy: -117.444968 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -326.643938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.643938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.643938 (E_RNA) where: Base-Base interactions energy: -223.660 where: short stacking energy: -94.797 Base-Backbone interact. energy: -0.001 local terms energy: -102.982945 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -29.478 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -118.409759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.409759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.409759 (E_RNA) where: Base-Base interactions energy: -56.033 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.022 local terms energy: -62.355136 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -7.938 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -117.616866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.616866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.616866 (E_RNA) where: Base-Base interactions energy: -57.747 where: short stacking energy: -34.504 Base-Backbone interact. energy: 1.370 local terms energy: -61.240437 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -12.371 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: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -385.817519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.817519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.817519 (E_RNA) where: Base-Base interactions energy: -273.279 where: short stacking energy: -115.094 Base-Backbone interact. energy: -0.578 local terms energy: -111.960811 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -374.032682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.032682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032682 (E_RNA) where: Base-Base interactions energy: -254.875 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.012 local terms energy: -119.145698 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -371.670535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.670535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.670535 (E_RNA) where: Base-Base interactions energy: -253.262 where: short stacking energy: -116.861 Base-Backbone interact. energy: -0.623 local terms energy: -117.784904 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -364.318160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.318160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318160 (E_RNA) where: Base-Base interactions energy: -247.688 where: short stacking energy: -104.466 Base-Backbone interact. energy: -0.199 local terms energy: -116.431906 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -352.757074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.757074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.757074 (E_RNA) where: Base-Base interactions energy: -243.132 where: short stacking energy: -105.938 Base-Backbone interact. energy: -0.169 local terms energy: -109.456203 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -348.527559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.527559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.527559 (E_RNA) where: Base-Base interactions energy: -242.389 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.065 local terms energy: -106.074238 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -329.260134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.260134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.260134 (E_RNA) where: Base-Base interactions energy: -234.828 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.077 local terms energy: -94.355595 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -320.631896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.631896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.631896 (E_RNA) where: Base-Base interactions energy: -233.192 where: short stacking energy: -89.963 Base-Backbone interact. energy: -0.026 local terms energy: -87.413356 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -28.486 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: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -151.633114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.633114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.633114 (E_RNA) where: Base-Base interactions energy: -65.212 where: short stacking energy: -58.161 Base-Backbone interact. energy: -0.124 local terms energy: -86.297488 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -120.306413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.306413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.306413 (E_RNA) where: Base-Base interactions energy: -54.654 where: short stacking energy: -52.713 Base-Backbone interact. energy: -0.314 local terms energy: -65.338568 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -1.162 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -387.325357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.325357 (E_RNA) where: Base-Base interactions energy: -262.000 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.004 local terms energy: -125.320888 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -385.409548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.409548 (E_RNA) where: Base-Base interactions energy: -260.041 where: short stacking energy: -110.692 Base-Backbone interact. energy: -0.157 local terms energy: -125.211154 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -378.741366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.741366 (E_RNA) where: Base-Base interactions energy: -260.102 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.308 local terms energy: -118.331127 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -355.477635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477635 (E_RNA) where: Base-Base interactions energy: -245.928 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.003 local terms energy: -109.545939 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -333.516305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.516305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.516305 (E_RNA) where: Base-Base interactions energy: -237.646 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.853 local terms energy: -95.017348 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -347.679691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.679691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.679691 (E_RNA) where: Base-Base interactions energy: -242.627 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.164 local terms energy: -104.887940 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -34.488 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -332.439789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.439789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.439789 (E_RNA) where: Base-Base interactions energy: -236.418 where: short stacking energy: -90.185 Base-Backbone interact. energy: 0.773 local terms energy: -96.794958 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -324.982654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.982654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.982654 (E_RNA) where: Base-Base interactions energy: -223.552 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.266 local terms energy: -101.165116 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -106.473508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.473508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.473508 (E_RNA) where: Base-Base interactions energy: -44.590 where: short stacking energy: -40.944 Base-Backbone interact. energy: -0.395 local terms energy: -61.488733 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -111.371051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.371051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.371051 (E_RNA) where: Base-Base interactions energy: -49.217 where: short stacking energy: -40.021 Base-Backbone interact. energy: 0.301 local terms energy: -62.455085 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -0.089 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: 211 Temperature: 0.900000 Total energy: -392.799850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.799850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.799850 (E_RNA) where: Base-Base interactions energy: -271.104 where: short stacking energy: -118.452 Base-Backbone interact. energy: -0.629 local terms energy: -121.066035 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -372.944696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.944696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.944696 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -110.645 Base-Backbone interact. energy: 0.617 local terms energy: -114.824125 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -365.598309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.598309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.598309 (E_RNA) where: Base-Base interactions energy: -255.019 where: short stacking energy: -105.382 Base-Backbone interact. energy: -0.610 local terms energy: -109.969197 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -342.285853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.285853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.285853 (E_RNA) where: Base-Base interactions energy: -240.499 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.382 local terms energy: -101.404843 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -340.377716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.377716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.377716 (E_RNA) where: Base-Base interactions energy: -241.584 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.008 local terms energy: -98.785605 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -11.996 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: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -354.154203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.154203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.154203 (E_RNA) where: Base-Base interactions energy: -241.307 where: short stacking energy: -103.882 Base-Backbone interact. energy: -1.170 local terms energy: -111.677154 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -31.688 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -309.508339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.508339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.508339 (E_RNA) where: Base-Base interactions energy: -215.291 where: short stacking energy: -89.440 Base-Backbone interact. energy: -0.747 local terms energy: -93.470730 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -23.669 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -301.283015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.283015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.283015 (E_RNA) where: Base-Base interactions energy: -213.130 where: short stacking energy: -82.623 Base-Backbone interact. energy: -0.361 local terms energy: -87.792385 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -122.919231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.919231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.919231 (E_RNA) where: Base-Base interactions energy: -52.674 where: short stacking energy: -48.432 Base-Backbone interact. energy: 1.602 local terms energy: -71.847087 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -7.276 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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -128.522755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.522755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.522755 (E_RNA) where: Base-Base interactions energy: -63.298 where: short stacking energy: -40.699 Base-Backbone interact. energy: -0.413 local terms energy: -64.812137 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -6.930 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -384.766850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.766850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.766850 (E_RNA) where: Base-Base interactions energy: -263.216 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.942 local terms energy: -120.608064 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -367.668057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.668057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.668057 (E_RNA) where: Base-Base interactions energy: -263.633 where: short stacking energy: -105.892 Base-Backbone interact. energy: -0.917 local terms energy: -103.118654 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -361.217400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.217400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.217400 (E_RNA) where: Base-Base interactions energy: -258.412 where: short stacking energy: -105.918 Base-Backbone interact. energy: -0.052 local terms energy: -102.753804 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -362.833441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.833441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.833441 (E_RNA) where: Base-Base interactions energy: -243.196 where: short stacking energy: -98.109 Base-Backbone interact. energy: -0.287 local terms energy: -119.349754 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -366.663271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.663271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.663271 (E_RNA) where: Base-Base interactions energy: -256.091 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.007 local terms energy: -110.565278 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -343.128208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.128208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.128208 (E_RNA) where: Base-Base interactions energy: -245.310 where: short stacking energy: -105.450 Base-Backbone interact. energy: -0.486 local terms energy: -97.332227 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -31.004 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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -324.675448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.675448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.675448 (E_RNA) where: Base-Base interactions energy: -226.662 where: short stacking energy: -76.408 Base-Backbone interact. energy: -1.259 local terms energy: -96.753531 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -26.598 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: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -328.164668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.164668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.164668 (E_RNA) where: Base-Base interactions energy: -220.131 where: short stacking energy: -88.748 Base-Backbone interact. energy: -0.023 local terms energy: -108.010931 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -121.432048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.432048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.432048 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -47.507 Base-Backbone interact. energy: -0.160 local terms energy: -73.765057 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -113.105190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.105190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.105190 (E_RNA) where: Base-Base interactions energy: -45.122 where: short stacking energy: -41.410 Base-Backbone interact. energy: -0.139 local terms energy: -67.844757 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -373.102955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.102955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.102955 (E_RNA) where: Base-Base interactions energy: -263.791 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.008 local terms energy: -109.304042 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -31.756 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: 213 Temperature: 0.950000 Total energy: -377.095372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.095372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.095372 (E_RNA) where: Base-Base interactions energy: -264.620 where: short stacking energy: -106.962 Base-Backbone interact. energy: 2.172 local terms energy: -114.646850 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -354.572897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.572897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.572897 (E_RNA) where: Base-Base interactions energy: -251.967 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.170 local terms energy: -102.435275 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -11.600 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: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -360.850457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.850457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.850457 (E_RNA) where: Base-Base interactions energy: -252.637 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.626 local terms energy: -107.587187 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -362.960830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.960830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.960830 (E_RNA) where: Base-Base interactions energy: -252.898 where: short stacking energy: -113.162 Base-Backbone interact. energy: 1.045 local terms energy: -111.107905 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -33.250 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -362.083502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.083502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.083502 (E_RNA) where: Base-Base interactions energy: -250.607 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.822 local terms energy: -110.654331 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -327.150250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.150250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.150250 (E_RNA) where: Base-Base interactions energy: -233.210 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.134 local terms energy: -93.806746 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -13.662 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -343.196528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.196528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.196528 (E_RNA) where: Base-Base interactions energy: -236.269 where: short stacking energy: -98.894 Base-Backbone interact. energy: -1.255 local terms energy: -105.672402 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -30.602 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -125.516716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.516716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.516716 (E_RNA) where: Base-Base interactions energy: -51.125 where: short stacking energy: -42.360 Base-Backbone interact. energy: 0.160 local terms energy: -74.552244 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -9.807 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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -112.305449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.305449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.305449 (E_RNA) where: Base-Base interactions energy: -46.082 where: short stacking energy: -44.751 Base-Backbone interact. energy: -0.163 local terms energy: -66.060669 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -383.947886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.947886 (E_RNA) where: Base-Base interactions energy: -260.446 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.603 local terms energy: -122.898950 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -383.124528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.124528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.124528 (E_RNA) where: Base-Base interactions energy: -254.648 where: short stacking energy: -113.075 Base-Backbone interact. energy: -0.528 local terms energy: -127.949107 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -36.971 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: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -364.372776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.372776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.372776 (E_RNA) where: Base-Base interactions energy: -246.845 where: short stacking energy: -107.685 Base-Backbone interact. energy: -0.107 local terms energy: -117.421228 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -364.361386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.361386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.361386 (E_RNA) where: Base-Base interactions energy: -256.273 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.430 local terms energy: -107.658217 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -354.299039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.299039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.299039 (E_RNA) where: Base-Base interactions energy: -249.495 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.030 local terms energy: -104.774028 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -352.956991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.956991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.956991 (E_RNA) where: Base-Base interactions energy: -241.989 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.383 local terms energy: -110.584678 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -31.676 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -352.318778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.318778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.318778 (E_RNA) where: Base-Base interactions energy: -241.851 where: short stacking energy: -101.493 Base-Backbone interact. energy: 0.629 local terms energy: -111.096407 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -311.207081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.207081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.207081 (E_RNA) where: Base-Base interactions energy: -214.137 where: short stacking energy: -80.537 Base-Backbone interact. energy: -0.152 local terms energy: -96.917733 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -18.422 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -121.006524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.006524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.006524 (E_RNA) where: Base-Base interactions energy: -46.635 where: short stacking energy: -45.743 Base-Backbone interact. energy: 0.283 local terms energy: -74.655397 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -116.962165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.962165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.962165 (E_RNA) where: Base-Base interactions energy: -48.019 where: short stacking energy: -39.792 Base-Backbone interact. energy: -0.702 local terms energy: -68.240807 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -381.079875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.079875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.079875 (E_RNA) where: Base-Base interactions energy: -264.253 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.025 local terms energy: -116.802120 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -379.215500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.215500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.215500 (E_RNA) where: Base-Base interactions energy: -259.987 where: short stacking energy: -107.681 Base-Backbone interact. energy: 0.599 local terms energy: -119.827330 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -383.530825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.530825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.530825 (E_RNA) where: Base-Base interactions energy: -259.612 where: short stacking energy: -110.137 Base-Backbone interact. energy: -1.372 local terms energy: -122.546369 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -358.589100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.589100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.589100 (E_RNA) where: Base-Base interactions energy: -251.650 where: short stacking energy: -104.985 Base-Backbone interact. energy: 0.480 local terms energy: -107.419860 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -360.577891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.577891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.577891 (E_RNA) where: Base-Base interactions energy: -253.878 where: short stacking energy: -115.874 Base-Backbone interact. energy: 0.596 local terms energy: -107.295641 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.428 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -332.862887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.862887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.862887 (E_RNA) where: Base-Base interactions energy: -232.873 where: short stacking energy: -91.560 Base-Backbone interact. energy: 0.745 local terms energy: -100.735224 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -15.441 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -333.324635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.324635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.324635 (E_RNA) where: Base-Base interactions energy: -230.037 where: short stacking energy: -99.737 Base-Backbone interact. energy: -0.001 local terms energy: -103.286823 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -316.405349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.405349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.405349 (E_RNA) where: Base-Base interactions energy: -218.381 where: short stacking energy: -78.515 Base-Backbone interact. energy: -0.120 local terms energy: -97.903944 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -146.308382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.308382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.308382 (E_RNA) where: Base-Base interactions energy: -79.596 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.354 local terms energy: -66.358357 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -11.755 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: 215 Temperature: 1.350000 Total energy: -111.899219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.899219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.899219 (E_RNA) where: Base-Base interactions energy: -37.175 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.166 local terms energy: -74.558669 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -11.145 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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -391.678941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.678941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678941 (E_RNA) where: Base-Base interactions energy: -266.392 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.454 local terms energy: -124.832924 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -376.716470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716470 (E_RNA) where: Base-Base interactions energy: -264.771 where: short stacking energy: -107.526 Base-Backbone interact. energy: -0.413 local terms energy: -111.532564 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -31.215 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: 216 Temperature: 1.000000 Total energy: -373.870150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.870150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.870150 (E_RNA) where: Base-Base interactions energy: -261.538 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.009 local terms energy: -112.322720 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -355.987794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987794 (E_RNA) where: Base-Base interactions energy: -250.504 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.181 local terms energy: -105.302741 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -344.404525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.404525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.404525 (E_RNA) where: Base-Base interactions energy: -239.165 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.838 local terms energy: -104.401558 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -13.224 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: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -365.596976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.596976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.596976 (E_RNA) where: Base-Base interactions energy: -247.094 where: short stacking energy: -101.857 Base-Backbone interact. energy: -0.100 local terms energy: -118.402751 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -31.998 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -342.203370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.203370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.203370 (E_RNA) where: Base-Base interactions energy: -240.349 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.129 local terms energy: -101.724909 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -312.140805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.140805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.140805 (E_RNA) where: Base-Base interactions energy: -220.079 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.020 local terms energy: -92.042243 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -118.710099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.710099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.710099 (E_RNA) where: Base-Base interactions energy: -47.795 where: short stacking energy: -46.040 Base-Backbone interact. energy: -1.621 local terms energy: -69.293573 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -113.861496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.861496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.861496 (E_RNA) where: Base-Base interactions energy: -39.148 where: short stacking energy: -29.527 Base-Backbone interact. energy: -0.202 local terms energy: -74.510688 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -384.602068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.602068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.602068 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.137 local terms energy: -117.795659 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -385.717427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.717427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.717427 (E_RNA) where: Base-Base interactions energy: -261.289 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.827 local terms energy: -123.601065 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -368.876896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.876896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.876896 (E_RNA) where: Base-Base interactions energy: -256.076 where: short stacking energy: -108.376 Base-Backbone interact. energy: -0.174 local terms energy: -112.626559 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -349.958416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.958416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.958416 (E_RNA) where: Base-Base interactions energy: -244.566 where: short stacking energy: -102.719 Base-Backbone interact. energy: -0.622 local terms energy: -104.770553 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -357.816433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.816433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.816433 (E_RNA) where: Base-Base interactions energy: -251.077 where: short stacking energy: -97.833 Base-Backbone interact. energy: 0.124 local terms energy: -106.862929 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -356.160824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.160824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.160824 (E_RNA) where: Base-Base interactions energy: -253.570 where: short stacking energy: -105.685 Base-Backbone interact. energy: -0.639 local terms energy: -101.951901 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -348.744740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.744740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.744740 (E_RNA) where: Base-Base interactions energy: -234.137 where: short stacking energy: -90.144 Base-Backbone interact. energy: -1.113 local terms energy: -113.494102 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -328.712699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.712699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.712699 (E_RNA) where: Base-Base interactions energy: -233.097 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.656 local terms energy: -94.959410 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -119.800720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.800720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.800720 (E_RNA) where: Base-Base interactions energy: -47.959 where: short stacking energy: -29.715 Base-Backbone interact. energy: -0.192 local terms energy: -71.649104 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -102.191604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.191604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.191604 (E_RNA) where: Base-Base interactions energy: -33.143 where: short stacking energy: -32.757 Base-Backbone interact. energy: -0.437 local terms energy: -68.611468 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: 0.347 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: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -384.597499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.597499 (E_RNA) where: Base-Base interactions energy: -266.902 where: short stacking energy: -115.969 Base-Backbone interact. energy: -0.827 local terms energy: -116.868238 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -34.307 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: 218 Temperature: 0.950000 Total energy: -374.325429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.325429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.325429 (E_RNA) where: Base-Base interactions energy: -259.830 where: short stacking energy: -103.960 Base-Backbone interact. energy: -0.012 local terms energy: -114.483594 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -32.665 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -375.640262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.640262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.640262 (E_RNA) where: Base-Base interactions energy: -261.686 where: short stacking energy: -108.509 Base-Backbone interact. energy: 0.152 local terms energy: -114.105350 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -351.980133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.980133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.980133 (E_RNA) where: Base-Base interactions energy: -243.616 where: short stacking energy: -101.575 Base-Backbone interact. energy: -0.011 local terms energy: -108.352717 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -351.524858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.524858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.524858 (E_RNA) where: Base-Base interactions energy: -240.645 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.937 local terms energy: -109.943646 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -332.569446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.569446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.569446 (E_RNA) where: Base-Base interactions energy: -227.604 where: short stacking energy: -83.650 Base-Backbone interact. energy: -1.170 local terms energy: -103.794983 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -325.802660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.802660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.802660 (E_RNA) where: Base-Base interactions energy: -229.381 where: short stacking energy: -91.316 Base-Backbone interact. energy: 0.002 local terms energy: -96.424067 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -331.136036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.136036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.136036 (E_RNA) where: Base-Base interactions energy: -226.381 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.191 local terms energy: -104.563497 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -30.566 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: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -120.415628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.415628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.415628 (E_RNA) where: Base-Base interactions energy: -48.493 where: short stacking energy: -42.339 Base-Backbone interact. energy: -1.020 local terms energy: -70.901742 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -110.723902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.723902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.723902 (E_RNA) where: Base-Base interactions energy: -41.126 where: short stacking energy: -30.882 Base-Backbone interact. energy: -0.286 local terms energy: -69.311966 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -377.564927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.564927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.564927 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.875 local terms energy: -123.998171 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -380.633966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.633966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.633966 (E_RNA) where: Base-Base interactions energy: -260.234 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.610 local terms energy: -119.789905 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -33.137 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -368.963940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.963940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.963940 (E_RNA) where: Base-Base interactions energy: -250.567 where: short stacking energy: -111.606 Base-Backbone interact. energy: -0.537 local terms energy: -117.860023 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -19.916 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -359.918271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.918271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.918271 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -99.496 Base-Backbone interact. energy: -0.842 local terms energy: -113.774160 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -353.192566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.192566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.192566 (E_RNA) where: Base-Base interactions energy: -244.463 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.013 local terms energy: -108.716078 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -328.888699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.888699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.888699 (E_RNA) where: Base-Base interactions energy: -229.993 where: short stacking energy: -82.579 Base-Backbone interact. energy: -1.204 local terms energy: -97.691708 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -345.091469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.091469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.091469 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -102.855 Base-Backbone interact. energy: -0.620 local terms energy: -100.205867 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -27.435 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -315.915834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.915834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.915834 (E_RNA) where: Base-Base interactions energy: -217.575 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.577 local terms energy: -97.764115 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -112.918004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.918004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.918004 (E_RNA) where: Base-Base interactions energy: -41.343 where: short stacking energy: -30.385 Base-Backbone interact. energy: -0.463 local terms energy: -71.111660 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: 2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -110.746561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.746561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.746561 (E_RNA) where: Base-Base interactions energy: -41.500 where: short stacking energy: -32.943 Base-Backbone interact. energy: 0.758 local terms energy: -70.004572 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -392.646890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.646890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.646890 (E_RNA) where: Base-Base interactions energy: -274.400 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.369 local terms energy: -117.878019 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -389.721256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.721256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.721256 (E_RNA) where: Base-Base interactions energy: -267.792 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.225 local terms energy: -121.704088 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -373.489066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.489066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.489066 (E_RNA) where: Base-Base interactions energy: -246.688 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.180 local terms energy: -126.621310 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -361.374671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.374671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.374671 (E_RNA) where: Base-Base interactions energy: -248.842 where: short stacking energy: -106.788 Base-Backbone interact. energy: -0.576 local terms energy: -111.956449 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -350.020356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.020356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.020356 (E_RNA) where: Base-Base interactions energy: -242.780 where: short stacking energy: -103.902 Base-Backbone interact. energy: -0.047 local terms energy: -107.192630 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -33.361 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: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -351.698780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.698780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.698780 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.238 local terms energy: -102.302386 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -27.184 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -328.475358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.475358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.475358 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.868 local terms energy: -103.301794 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.584 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -308.164877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.164877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.164877 (E_RNA) where: Base-Base interactions energy: -205.273 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.615 local terms energy: -102.276601 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -123.211502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.211502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.211502 (E_RNA) where: Base-Base interactions energy: -44.036 where: short stacking energy: -38.711 Base-Backbone interact. energy: 0.064 local terms energy: -79.239856 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -110.323814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.323814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.323814 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.411 local terms energy: -66.350630 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -389.591331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.591331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.591331 (E_RNA) where: Base-Base interactions energy: -266.420 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.309 local terms energy: -122.861724 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -383.576559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.576559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.576559 (E_RNA) where: Base-Base interactions energy: -273.678 where: short stacking energy: -115.790 Base-Backbone interact. energy: 0.609 local terms energy: -110.507708 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -372.926123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.926123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.926123 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -117.214 Base-Backbone interact. energy: -0.373 local terms energy: -116.288992 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -350.094559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.094559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.094559 (E_RNA) where: Base-Base interactions energy: -236.803 where: short stacking energy: -100.369 Base-Backbone interact. energy: -0.713 local terms energy: -112.578776 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -352.244340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.244340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.244340 (E_RNA) where: Base-Base interactions energy: -236.138 where: short stacking energy: -102.100 Base-Backbone interact. energy: -0.095 local terms energy: -116.011580 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -336.800308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.800308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.800308 (E_RNA) where: Base-Base interactions energy: -233.608 where: short stacking energy: -102.952 Base-Backbone interact. energy: 1.162 local terms energy: -104.353790 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -354.000469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.000469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.000469 (E_RNA) where: Base-Base interactions energy: -245.725 where: short stacking energy: -111.643 Base-Backbone interact. energy: 0.517 local terms energy: -108.792650 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -337.597186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.597186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.597186 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.298 local terms energy: -100.449865 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -103.668367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.668367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.668367 (E_RNA) where: Base-Base interactions energy: -32.213 where: short stacking energy: -24.467 Base-Backbone interact. energy: -0.551 local terms energy: -70.903987 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -0.005 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: 221 Temperature: 1.350000 Total energy: -107.480894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.480894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.480894 (E_RNA) where: Base-Base interactions energy: -51.136 where: short stacking energy: -51.136 Base-Backbone interact. energy: 3.810 local terms energy: -60.154854 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -6.139 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -384.240653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.240653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.240653 (E_RNA) where: Base-Base interactions energy: -260.630 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.217 local terms energy: -123.393663 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -377.038222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.038222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.038222 (E_RNA) where: Base-Base interactions energy: -259.653 where: short stacking energy: -102.744 Base-Backbone interact. energy: -0.030 local terms energy: -117.355107 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -365.900228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.900228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.900228 (E_RNA) where: Base-Base interactions energy: -250.594 where: short stacking energy: -102.787 Base-Backbone interact. energy: -0.445 local terms energy: -114.860640 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -367.848190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.848190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.848190 (E_RNA) where: Base-Base interactions energy: -261.017 where: short stacking energy: -112.342 Base-Backbone interact. energy: 0.625 local terms energy: -107.456689 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -14.141 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -356.570134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.570134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.570134 (E_RNA) where: Base-Base interactions energy: -249.182 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.603 local terms energy: -106.784587 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -337.650406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.650406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.650406 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -91.933 Base-Backbone interact. energy: -0.124 local terms energy: -102.558061 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -26.494 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -325.865140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.865140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.865140 (E_RNA) where: Base-Base interactions energy: -239.900 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.633 local terms energy: -85.331669 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -338.520828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.520828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.520828 (E_RNA) where: Base-Base interactions energy: -243.537 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.453 local terms energy: -94.531102 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -144.931341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.931341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.931341 (E_RNA) where: Base-Base interactions energy: -69.992 where: short stacking energy: -45.540 Base-Backbone interact. energy: -1.112 local terms energy: -73.826884 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -106.846458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.846458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.846458 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -39.422 Base-Backbone interact. energy: 1.108 local terms energy: -57.438360 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -381.387981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.387981 (E_RNA) where: Base-Base interactions energy: -262.123 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.001 local terms energy: -119.264001 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -36.388 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -379.243742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.243742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.243742 (E_RNA) where: Base-Base interactions energy: -262.080 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.044 local terms energy: -117.119208 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -373.148992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.148992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.148992 (E_RNA) where: Base-Base interactions energy: -266.193 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.292 local terms energy: -106.664279 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -361.422722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.422722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.422722 (E_RNA) where: Base-Base interactions energy: -249.118 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.178 local terms energy: -112.126874 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -349.959743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.959743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.959743 (E_RNA) where: Base-Base interactions energy: -244.989 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.197 local terms energy: -104.773914 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -345.948864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.948864 (E_RNA) where: Base-Base interactions energy: -250.577 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.280 local terms energy: -95.091159 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -333.638960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.638960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.638960 (E_RNA) where: Base-Base interactions energy: -227.040 where: short stacking energy: -88.636 Base-Backbone interact. energy: -1.184 local terms energy: -105.415584 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -332.051546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.051546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.051546 (E_RNA) where: Base-Base interactions energy: -231.821 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.735 local terms energy: -99.494925 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -27.427 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -114.621173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.621173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.621173 (E_RNA) where: Base-Base interactions energy: -47.892 where: short stacking energy: -40.595 Base-Backbone interact. energy: -0.627 local terms energy: -66.102836 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: 3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -115.133608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.133608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.133608 (E_RNA) where: Base-Base interactions energy: -42.897 where: short stacking energy: -32.076 Base-Backbone interact. energy: -1.620 local terms energy: -70.616901 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -374.685897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.685897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.685897 (E_RNA) where: Base-Base interactions energy: -256.311 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.002 local terms energy: -118.372799 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -379.386205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.386205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.386205 (E_RNA) where: Base-Base interactions energy: -260.740 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.604 local terms energy: -118.042785 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -368.849862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.849862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.849862 (E_RNA) where: Base-Base interactions energy: -255.450 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.250 local terms energy: -113.149596 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -32.298 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: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -364.331339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.331339 (E_RNA) where: Base-Base interactions energy: -253.964 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.018 local terms energy: -110.349671 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -32.356 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -341.179100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.179100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.179100 (E_RNA) where: Base-Base interactions energy: -233.865 where: short stacking energy: -92.664 Base-Backbone interact. energy: 1.160 local terms energy: -108.474509 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.056 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -346.538371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.538371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.538371 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.040 local terms energy: -109.964901 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -317.275922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.275922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.275922 (E_RNA) where: Base-Base interactions energy: -233.886 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.034 local terms energy: -83.355682 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -23.523 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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -321.842498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.842498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.842498 (E_RNA) where: Base-Base interactions energy: -224.191 where: short stacking energy: -89.762 Base-Backbone interact. energy: -1.098 local terms energy: -96.553296 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.176 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -124.812222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.812222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.812222 (E_RNA) where: Base-Base interactions energy: -58.847 where: short stacking energy: -45.717 Base-Backbone interact. energy: -0.128 local terms energy: -65.837168 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -100.070153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.070153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.070153 (E_RNA) where: Base-Base interactions energy: -32.643 where: short stacking energy: -27.062 Base-Backbone interact. energy: -0.366 local terms energy: -67.061188 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -373.632210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.632210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.632210 (E_RNA) where: Base-Base interactions energy: -247.242 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.124 local terms energy: -126.265966 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -386.994091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994091 (E_RNA) where: Base-Base interactions energy: -266.481 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.391 local terms energy: -120.122228 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -376.657152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.657152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.657152 (E_RNA) where: Base-Base interactions energy: -266.477 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.216 local terms energy: -109.963233 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -360.813804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.813804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.813804 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.625 local terms energy: -117.209792 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -33.396 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: 225 Temperature: 1.100000 Total energy: -363.579244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.579244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.579244 (E_RNA) where: Base-Base interactions energy: -249.078 where: short stacking energy: -105.461 Base-Backbone interact. energy: -0.853 local terms energy: -113.648803 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -360.569704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.569704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.569704 (E_RNA) where: Base-Base interactions energy: -247.444 where: short stacking energy: -101.826 Base-Backbone interact. energy: -0.322 local terms energy: -112.804360 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -326.422727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.422727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.422727 (E_RNA) where: Base-Base interactions energy: -234.265 where: short stacking energy: -101.800 Base-Backbone interact. energy: -0.133 local terms energy: -92.024864 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -28.281 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: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -334.974957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.974957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.974957 (E_RNA) where: Base-Base interactions energy: -229.583 where: short stacking energy: -93.975 Base-Backbone interact. energy: -1.021 local terms energy: -104.371546 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -14.967 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -115.785665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.785665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.785665 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -47.038 Base-Backbone interact. energy: -2.120 local terms energy: -57.016534 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -107.966843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.966843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.966843 (E_RNA) where: Base-Base interactions energy: -34.169 where: short stacking energy: -28.184 Base-Backbone interact. energy: -0.347 local terms energy: -73.450237 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -376.409930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.409930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.409930 (E_RNA) where: Base-Base interactions energy: -258.242 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.757 local terms energy: -117.410382 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -34.810 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -374.982430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.982430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.982430 (E_RNA) where: Base-Base interactions energy: -263.734 where: short stacking energy: -116.529 Base-Backbone interact. energy: -1.035 local terms energy: -110.213229 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -11.729 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -379.707399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.707399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.707399 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.001 local terms energy: -124.526172 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -353.750558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.750558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.750558 (E_RNA) where: Base-Base interactions energy: -252.647 where: short stacking energy: -105.705 Base-Backbone interact. energy: -0.109 local terms energy: -100.994632 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -30.107 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -366.064346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.064346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.064346 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.965 local terms energy: -106.315478 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -345.857655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.857655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.857655 (E_RNA) where: Base-Base interactions energy: -245.043 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.310 local terms energy: -100.504244 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -31.855 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: 226 Temperature: 1.200000 Total energy: -335.076496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.076496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.076496 (E_RNA) where: Base-Base interactions energy: -225.053 where: short stacking energy: -84.655 Base-Backbone interact. energy: -0.118 local terms energy: -109.906420 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -335.106623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.106623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.106623 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.250 local terms energy: -103.899900 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -123.574135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.574135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.574135 (E_RNA) where: Base-Base interactions energy: -43.664 where: short stacking energy: -43.664 Base-Backbone interact. energy: -0.991 local terms energy: -78.919130 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -114.559575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.559575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.559575 (E_RNA) where: Base-Base interactions energy: -48.711 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.240 local terms energy: -65.608993 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -0.576 tors. eta vs tors. theta energy: -3.010 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -379.723528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.723528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723528 (E_RNA) where: Base-Base interactions energy: -261.067 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.047 local terms energy: -118.609637 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -377.613212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.613212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.613212 (E_RNA) where: Base-Base interactions energy: -261.860 where: short stacking energy: -110.878 Base-Backbone interact. energy: -0.544 local terms energy: -115.209400 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -34.424 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -376.826703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.826703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.826703 (E_RNA) where: Base-Base interactions energy: -262.656 where: short stacking energy: -114.534 Base-Backbone interact. energy: -0.920 local terms energy: -113.251467 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -364.897438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.897438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.897438 (E_RNA) where: Base-Base interactions energy: -251.772 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.098 local terms energy: -113.027264 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -32.333 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -339.150524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.150524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.150524 (E_RNA) where: Base-Base interactions energy: -228.619 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.095 local terms energy: -110.436230 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -335.046589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.046589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.046589 (E_RNA) where: Base-Base interactions energy: -233.491 where: short stacking energy: -92.599 Base-Backbone interact. energy: -0.004 local terms energy: -101.552259 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -327.009524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.009524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.009524 (E_RNA) where: Base-Base interactions energy: -227.739 where: short stacking energy: -95.848 Base-Backbone interact. energy: -0.189 local terms energy: -99.080742 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -333.475044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.475044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.475044 (E_RNA) where: Base-Base interactions energy: -233.140 where: short stacking energy: -101.532 Base-Backbone interact. energy: -1.163 local terms energy: -99.171280 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -164.074048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.074048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.074048 (E_RNA) where: Base-Base interactions energy: -85.871 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.157 local terms energy: -78.046525 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -107.393751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.393751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.393751 (E_RNA) where: Base-Base interactions energy: -36.812 where: short stacking energy: -29.254 Base-Backbone interact. energy: -1.005 local terms energy: -69.576598 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -380.814854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.814854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.814854 (E_RNA) where: Base-Base interactions energy: -257.498 where: short stacking energy: -104.263 Base-Backbone interact. energy: 0.119 local terms energy: -123.435920 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -373.828874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.828874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.828874 (E_RNA) where: Base-Base interactions energy: -255.494 where: short stacking energy: -109.226 Base-Backbone interact. energy: -0.000 local terms energy: -118.334883 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -368.976328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.976328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.976328 (E_RNA) where: Base-Base interactions energy: -261.965 where: short stacking energy: -115.629 Base-Backbone interact. energy: 0.940 local terms energy: -107.951295 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -363.118335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.118335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.118335 (E_RNA) where: Base-Base interactions energy: -261.639 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.002 local terms energy: -101.477869 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -33.200 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -341.963905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.963905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.963905 (E_RNA) where: Base-Base interactions energy: -241.300 where: short stacking energy: -95.037 Base-Backbone interact. energy: 0.141 local terms energy: -100.804932 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -13.189 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -336.672831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.672831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.672831 (E_RNA) where: Base-Base interactions energy: -236.829 where: short stacking energy: -95.910 Base-Backbone interact. energy: -1.041 local terms energy: -98.803064 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -333.218664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.218664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.218664 (E_RNA) where: Base-Base interactions energy: -230.974 where: short stacking energy: -86.482 Base-Backbone interact. energy: -0.660 local terms energy: -101.584212 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -326.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.489588 (E_RNA) where: Base-Base interactions energy: -228.767 where: short stacking energy: -102.026 Base-Backbone interact. energy: 0.005 local terms energy: -97.728043 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -189.014154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.014154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.014154 (E_RNA) where: Base-Base interactions energy: -125.443 where: short stacking energy: -55.923 Base-Backbone interact. energy: -0.532 local terms energy: -63.038802 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -116.497842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.497842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.497842 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -42.505 Base-Backbone interact. energy: -0.285 local terms energy: -73.903407 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -375.852398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.852398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.852398 (E_RNA) where: Base-Base interactions energy: -254.312 where: short stacking energy: -107.339 Base-Backbone interact. energy: -0.437 local terms energy: -121.103185 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -379.563431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.563431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.563431 (E_RNA) where: Base-Base interactions energy: -261.060 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.211 local terms energy: -118.292288 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -33.356 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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -367.736397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.736397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.736397 (E_RNA) where: Base-Base interactions energy: -251.476 where: short stacking energy: -107.081 Base-Backbone interact. energy: -0.047 local terms energy: -116.213733 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -353.578726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.578726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.578726 (E_RNA) where: Base-Base interactions energy: -248.538 where: short stacking energy: -102.959 Base-Backbone interact. energy: -0.033 local terms energy: -105.006888 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -30.651 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -347.041752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.041752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.041752 (E_RNA) where: Base-Base interactions energy: -241.174 where: short stacking energy: -108.424 Base-Backbone interact. energy: -0.030 local terms energy: -105.837133 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -339.230863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.230863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.230863 (E_RNA) where: Base-Base interactions energy: -244.062 where: short stacking energy: -100.629 Base-Backbone interact. energy: -0.432 local terms energy: -94.736758 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -336.864418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.864418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.864418 (E_RNA) where: Base-Base interactions energy: -241.163 where: short stacking energy: -93.849 Base-Backbone interact. energy: -0.599 local terms energy: -95.101656 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -317.646128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.646128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.646128 (E_RNA) where: Base-Base interactions energy: -220.325 where: short stacking energy: -82.773 Base-Backbone interact. energy: 0.313 local terms energy: -97.633869 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -25.535 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -168.224801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.224801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.224801 (E_RNA) where: Base-Base interactions energy: -103.228 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.368 local terms energy: -64.628813 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: 0.988 tors. eta vs tors. theta energy: -5.749 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -113.913113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.913113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.913113 (E_RNA) where: Base-Base interactions energy: -49.079 where: short stacking energy: -31.103 Base-Backbone interact. energy: 0.393 local terms energy: -65.228018 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: 5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -384.610179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.610179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.610179 (E_RNA) where: Base-Base interactions energy: -261.755 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.002 local terms energy: -122.852966 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -369.994802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.994802 (E_RNA) where: Base-Base interactions energy: -250.912 where: short stacking energy: -103.007 Base-Backbone interact. energy: -0.671 local terms energy: -118.411235 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -366.993890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.993890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.993890 (E_RNA) where: Base-Base interactions energy: -255.053 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.625 local terms energy: -111.315647 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -356.977516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.977516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.977516 (E_RNA) where: Base-Base interactions energy: -245.496 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.669 local terms energy: -110.811917 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -30.672 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -346.861252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.861252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.861252 (E_RNA) where: Base-Base interactions energy: -243.808 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.002 local terms energy: -103.051624 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -342.983586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.983586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.983586 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.644 local terms energy: -103.110289 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -27.257 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -328.141933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.141933 (E_RNA) where: Base-Base interactions energy: -233.126 where: short stacking energy: -89.953 Base-Backbone interact. energy: -0.129 local terms energy: -94.886899 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -7.420 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: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -335.715326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.715326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.715326 (E_RNA) where: Base-Base interactions energy: -233.164 where: short stacking energy: -107.024 Base-Backbone interact. energy: 1.292 local terms energy: -103.843109 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -205.053339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.053339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.053339 (E_RNA) where: Base-Base interactions energy: -124.449 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.912 local terms energy: -79.692208 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.800 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -119.915792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.915792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.915792 (E_RNA) where: Base-Base interactions energy: -54.824 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.768 local terms energy: -64.323800 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -1.713 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -386.070703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.070703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.070703 (E_RNA) where: Base-Base interactions energy: -261.865 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.289 local terms energy: -123.916571 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -374.545451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.545451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.545451 (E_RNA) where: Base-Base interactions energy: -261.010 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.501 local terms energy: -113.034597 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -35.424 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -381.988933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.988933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.988933 (E_RNA) where: Base-Base interactions energy: -254.273 where: short stacking energy: -112.593 Base-Backbone interact. energy: -0.177 local terms energy: -127.538978 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -353.183108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.183108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.183108 (E_RNA) where: Base-Base interactions energy: -238.652 where: short stacking energy: -103.072 Base-Backbone interact. energy: -0.893 local terms energy: -113.638128 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -349.159915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.159915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.159915 (E_RNA) where: Base-Base interactions energy: -240.121 where: short stacking energy: -99.013 Base-Backbone interact. energy: 0.575 local terms energy: -109.613331 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -29.808 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: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -336.476767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.476767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.476767 (E_RNA) where: Base-Base interactions energy: -240.710 where: short stacking energy: -85.598 Base-Backbone interact. energy: -1.053 local terms energy: -94.713135 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -344.480519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.480519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.480519 (E_RNA) where: Base-Base interactions energy: -243.575 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.003 local terms energy: -100.902726 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -331.057126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.057126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.057126 (E_RNA) where: Base-Base interactions energy: -223.435 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.191 local terms energy: -107.430751 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.384 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: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -246.783884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.783884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.783884 (E_RNA) where: Base-Base interactions energy: -166.388 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.168 local terms energy: -80.228615 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -13.778 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: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -108.508597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.508597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.508597 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -44.543 Base-Backbone interact. energy: 0.486 local terms energy: -60.582256 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -389.236065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.236065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.236065 (E_RNA) where: Base-Base interactions energy: -270.631 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.000 local terms energy: -118.604109 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -373.880496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.880496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.880496 (E_RNA) where: Base-Base interactions energy: -254.703 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.340 local terms energy: -118.836977 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -33.958 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -367.747891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.747891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.747891 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -114.564 Base-Backbone interact. energy: -0.851 local terms energy: -114.514237 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -363.868497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.868497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.868497 (E_RNA) where: Base-Base interactions energy: -255.519 where: short stacking energy: -108.913 Base-Backbone interact. energy: 0.502 local terms energy: -108.851054 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -354.600886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.600886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.600886 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.550 local terms energy: -106.423865 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -336.660982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.660982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.660982 (E_RNA) where: Base-Base interactions energy: -235.149 where: short stacking energy: -90.142 Base-Backbone interact. energy: -0.696 local terms energy: -100.815233 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -337.351276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.351276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.351276 (E_RNA) where: Base-Base interactions energy: -231.674 where: short stacking energy: -95.390 Base-Backbone interact. energy: -0.037 local terms energy: -105.640142 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -28.110 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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -339.989982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.989982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.989982 (E_RNA) where: Base-Base interactions energy: -224.840 where: short stacking energy: -97.800 Base-Backbone interact. energy: -0.705 local terms energy: -114.444727 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -228.643062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.643062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.643062 (E_RNA) where: Base-Base interactions energy: -139.987 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.167 local terms energy: -88.488240 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -109.428791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.428791 (E_RNA) where: Base-Base interactions energy: -48.620 where: short stacking energy: -40.504 Base-Backbone interact. energy: 2.033 local terms energy: -62.841604 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: 0.884 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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -391.146358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.146358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.146358 (E_RNA) where: Base-Base interactions energy: -274.099 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.592 local terms energy: -116.455371 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -362.689900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.689900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.689900 (E_RNA) where: Base-Base interactions energy: -248.730 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.061 local terms energy: -113.898760 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -31.315 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: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -353.557510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.557510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.557510 (E_RNA) where: Base-Base interactions energy: -251.881 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.794 local terms energy: -100.882306 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -366.851488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.851488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.851488 (E_RNA) where: Base-Base interactions energy: -255.592 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.622 local terms energy: -110.637179 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -359.086099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.086099 (E_RNA) where: Base-Base interactions energy: -246.497 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.020 local terms energy: -112.569042 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -345.656386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.656386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.656386 (E_RNA) where: Base-Base interactions energy: -234.306 where: short stacking energy: -104.665 Base-Backbone interact. energy: -1.364 local terms energy: -109.986273 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -343.994520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.994520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.994520 (E_RNA) where: Base-Base interactions energy: -236.233 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.004 local terms energy: -107.758140 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -333.234393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.234393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.234393 (E_RNA) where: Base-Base interactions energy: -225.007 where: short stacking energy: -96.898 Base-Backbone interact. energy: -0.100 local terms energy: -108.127112 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -16.188 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -234.337790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.337790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.337790 (E_RNA) where: Base-Base interactions energy: -149.808 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.534 local terms energy: -83.995997 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -16.446 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: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -109.540181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.540181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.540181 (E_RNA) where: Base-Base interactions energy: -53.914 where: short stacking energy: -39.065 Base-Backbone interact. energy: 0.632 local terms energy: -56.258062 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -394.296070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.296070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.296070 (E_RNA) where: Base-Base interactions energy: -269.944 where: short stacking energy: -113.229 Base-Backbone interact. energy: -0.004 local terms energy: -124.347781 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -377.973424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.973424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.973424 (E_RNA) where: Base-Base interactions energy: -262.681 where: short stacking energy: -114.914 Base-Backbone interact. energy: -1.319 local terms energy: -113.973030 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -37.240 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: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -376.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.830265 (E_RNA) where: Base-Base interactions energy: -259.636 where: short stacking energy: -112.342 Base-Backbone interact. energy: -1.551 local terms energy: -115.642897 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -32.203 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -362.915988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.915988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.915988 (E_RNA) where: Base-Base interactions energy: -254.794 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.159 local terms energy: -107.962362 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -358.920118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.920118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.920118 (E_RNA) where: Base-Base interactions energy: -258.211 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.004 local terms energy: -100.705839 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -8.835 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -34.562 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: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -348.101160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.101160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.101160 (E_RNA) where: Base-Base interactions energy: -245.085 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.207 local terms energy: -102.808819 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -320.470932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.470932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.470932 (E_RNA) where: Base-Base interactions energy: -224.566 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.005 local terms energy: -95.900433 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -13.793 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: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -343.697031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.697031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.697031 (E_RNA) where: Base-Base interactions energy: -236.897 where: short stacking energy: -104.023 Base-Backbone interact. energy: 1.097 local terms energy: -107.897195 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -30.244 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -252.207465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.207465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.207465 (E_RNA) where: Base-Base interactions energy: -156.896 where: short stacking energy: -78.657 Base-Backbone interact. energy: -0.603 local terms energy: -94.708254 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -113.842713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.842713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.842713 (E_RNA) where: Base-Base interactions energy: -43.593 where: short stacking energy: -35.913 Base-Backbone interact. energy: -0.163 local terms energy: -70.086860 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -384.699679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.699679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.699679 (E_RNA) where: Base-Base interactions energy: -261.755 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.583 local terms energy: -122.361442 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -381.486421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.486421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.486421 (E_RNA) where: Base-Base interactions energy: -258.160 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.125 local terms energy: -123.201627 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -376.663602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.663602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.663602 (E_RNA) where: Base-Base interactions energy: -257.105 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.202 local terms energy: -119.356929 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -370.379782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.379782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.379782 (E_RNA) where: Base-Base interactions energy: -255.103 where: short stacking energy: -110.395 Base-Backbone interact. energy: -0.227 local terms energy: -115.050151 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -353.656213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.656213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.656213 (E_RNA) where: Base-Base interactions energy: -244.569 where: short stacking energy: -101.159 Base-Backbone interact. energy: -0.249 local terms energy: -108.838954 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -341.471157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.471157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.471157 (E_RNA) where: Base-Base interactions energy: -238.390 where: short stacking energy: -98.042 Base-Backbone interact. energy: 2.534 local terms energy: -105.614510 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -337.145177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.145177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.145177 (E_RNA) where: Base-Base interactions energy: -231.129 where: short stacking energy: -94.359 Base-Backbone interact. energy: -0.487 local terms energy: -105.529106 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -249.277453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.277453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.277453 (E_RNA) where: Base-Base interactions energy: -170.306 where: short stacking energy: -61.330 Base-Backbone interact. energy: -1.569 local terms energy: -77.402381 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -336.799162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.799162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.799162 (E_RNA) where: Base-Base interactions energy: -237.085 where: short stacking energy: -100.532 Base-Backbone interact. energy: -0.231 local terms energy: -99.482895 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -111.635684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.635684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.635684 (E_RNA) where: Base-Base interactions energy: -35.959 where: short stacking energy: -29.245 Base-Backbone interact. energy: -2.648 local terms energy: -73.028532 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -5.947 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -385.299737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.299737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.299737 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.126 local terms energy: -119.966535 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -31.646 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -379.242679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.242679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.242679 (E_RNA) where: Base-Base interactions energy: -265.257 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.644 local terms energy: -113.341136 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -33.958 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -370.312651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.312651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.312651 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -111.758 Base-Backbone interact. energy: -0.889 local terms energy: -113.165496 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -362.184252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.184252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.184252 (E_RNA) where: Base-Base interactions energy: -253.560 where: short stacking energy: -112.855 Base-Backbone interact. energy: -1.019 local terms energy: -107.604330 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -345.244720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.244720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.244720 (E_RNA) where: Base-Base interactions energy: -228.873 where: short stacking energy: -94.317 Base-Backbone interact. energy: -0.031 local terms energy: -116.340233 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.169 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -347.207603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.207603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.207603 (E_RNA) where: Base-Base interactions energy: -226.939 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.004 local terms energy: -120.264342 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -335.525996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.525996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.525996 (E_RNA) where: Base-Base interactions energy: -233.273 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.286 local terms energy: -101.967012 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -264.800407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.800407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.800407 (E_RNA) where: Base-Base interactions energy: -179.240 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.854 local terms energy: -84.705931 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -315.716774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.716774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.716774 (E_RNA) where: Base-Base interactions energy: -221.817 where: short stacking energy: -89.678 Base-Backbone interact. energy: -0.289 local terms energy: -93.611499 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -118.791506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.791506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.791506 (E_RNA) where: Base-Base interactions energy: -40.324 where: short stacking energy: -38.851 Base-Backbone interact. energy: -0.610 local terms energy: -77.857613 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -384.289715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.289715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.289715 (E_RNA) where: Base-Base interactions energy: -271.314 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.181 local terms energy: -112.794944 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -32.757 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -375.678795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.678795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.678795 (E_RNA) where: Base-Base interactions energy: -255.253 where: short stacking energy: -107.453 Base-Backbone interact. energy: -0.383 local terms energy: -120.042872 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -32.554 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: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -377.602767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.602767 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -122.471 Base-Backbone interact. energy: -0.079 local terms energy: -106.410973 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -34.514 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: 237 Temperature: 1.050000 Total energy: -358.100861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.100861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.100861 (E_RNA) where: Base-Base interactions energy: -248.291 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.008 local terms energy: -109.801628 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -349.057027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.057027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.057027 (E_RNA) where: Base-Base interactions energy: -244.029 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.044 local terms energy: -104.983937 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -357.173495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.173495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.173495 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -104.086 Base-Backbone interact. energy: 1.270 local terms energy: -113.584093 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -338.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.290843 (E_RNA) where: Base-Base interactions energy: -235.542 where: short stacking energy: -93.789 Base-Backbone interact. energy: -0.002 local terms energy: -102.746710 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -319.177046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.177046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.177046 (E_RNA) where: Base-Base interactions energy: -223.945 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.166 local terms energy: -95.066014 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -270.446847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.446847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.446847 (E_RNA) where: Base-Base interactions energy: -185.414 where: short stacking energy: -77.711 Base-Backbone interact. energy: 0.141 local terms energy: -85.174702 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -104.511949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.511949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.511949 (E_RNA) where: Base-Base interactions energy: -48.742 where: short stacking energy: -24.512 Base-Backbone interact. energy: -0.457 local terms energy: -55.313305 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: 4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -387.590274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.590274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.590274 (E_RNA) where: Base-Base interactions energy: -273.828 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.080 local terms energy: -113.681747 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -372.546114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.546114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.546114 (E_RNA) where: Base-Base interactions energy: -253.883 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.567 local terms energy: -118.096207 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -371.337769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.337769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.337769 (E_RNA) where: Base-Base interactions energy: -253.588 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.751 local terms energy: -116.998600 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -32.195 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -376.305831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.305831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.305831 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.002 local terms energy: -121.978655 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.442 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -354.355186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.355186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.355186 (E_RNA) where: Base-Base interactions energy: -245.112 where: short stacking energy: -106.780 Base-Backbone interact. energy: 0.137 local terms energy: -109.380036 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -349.418775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.418775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.418775 (E_RNA) where: Base-Base interactions energy: -240.120 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.027 local terms energy: -109.271812 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -346.457575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.457575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.457575 (E_RNA) where: Base-Base interactions energy: -236.417 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.009 local terms energy: -110.031324 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -18.642 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: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -338.661054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.661054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.661054 (E_RNA) where: Base-Base interactions energy: -240.485 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.795 local terms energy: -97.380770 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -263.490312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.490312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.490312 (E_RNA) where: Base-Base interactions energy: -168.245 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.272 local terms energy: -94.972790 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -112.496463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.496463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.496463 (E_RNA) where: Base-Base interactions energy: -39.555 where: short stacking energy: -34.178 Base-Backbone interact. energy: -0.610 local terms energy: -72.330920 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: 3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -387.664062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.664062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.664062 (E_RNA) where: Base-Base interactions energy: -270.762 where: short stacking energy: -107.265 Base-Backbone interact. energy: -0.735 local terms energy: -116.166922 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -389.416523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.416523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.416523 (E_RNA) where: Base-Base interactions energy: -271.795 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.024 local terms energy: -117.597153 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -36.174 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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -367.913846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.913846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.913846 (E_RNA) where: Base-Base interactions energy: -258.668 where: short stacking energy: -102.510 Base-Backbone interact. energy: -0.096 local terms energy: -109.149744 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -14.116 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -359.455515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.455515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.455515 (E_RNA) where: Base-Base interactions energy: -254.753 where: short stacking energy: -99.356 Base-Backbone interact. energy: -0.059 local terms energy: -104.643437 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -31.242 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: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -342.386558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.386558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.386558 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.004 local terms energy: -99.441972 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -350.393570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.393570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.393570 (E_RNA) where: Base-Base interactions energy: -240.841 where: short stacking energy: -98.046 Base-Backbone interact. energy: -0.501 local terms energy: -109.052163 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -12.739 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -347.738377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.738377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.738377 (E_RNA) where: Base-Base interactions energy: -241.680 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.280 local terms energy: -105.778575 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -333.231542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.231542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.231542 (E_RNA) where: Base-Base interactions energy: -234.735 where: short stacking energy: -102.965 Base-Backbone interact. energy: -0.024 local terms energy: -98.473357 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -241.778788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.778788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.778788 (E_RNA) where: Base-Base interactions energy: -151.360 where: short stacking energy: -72.154 Base-Backbone interact. energy: -0.116 local terms energy: -90.303078 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -117.177015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.177015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.177015 (E_RNA) where: Base-Base interactions energy: -59.301 where: short stacking energy: -38.431 Base-Backbone interact. energy: 0.380 local terms energy: -58.256736 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: 3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -385.454712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.454712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.454712 (E_RNA) where: Base-Base interactions energy: -261.712 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.002 local terms energy: -123.740671 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -378.359262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.359262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.359262 (E_RNA) where: Base-Base interactions energy: -260.887 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.381 local terms energy: -117.091494 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -371.150689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.150689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.150689 (E_RNA) where: Base-Base interactions energy: -265.646 where: short stacking energy: -120.041 Base-Backbone interact. energy: -0.755 local terms energy: -104.749005 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -36.583 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -364.383206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.383206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.383206 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.168 local terms energy: -117.654902 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -358.441616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.441616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.441616 (E_RNA) where: Base-Base interactions energy: -238.258 where: short stacking energy: -109.373 Base-Backbone interact. energy: 0.426 local terms energy: -120.609374 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -337.210495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.210495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.210495 (E_RNA) where: Base-Base interactions energy: -242.628 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.622 local terms energy: -93.960120 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -14.045 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: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -333.368820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.368820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.368820 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -85.409 Base-Backbone interact. energy: -0.810 local terms energy: -104.037274 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -27.021 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: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -310.135097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.135097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.135097 (E_RNA) where: Base-Base interactions energy: -231.693 where: short stacking energy: -91.082 Base-Backbone interact. energy: -0.043 local terms energy: -78.400044 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -203.978142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.978142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.978142 (E_RNA) where: Base-Base interactions energy: -123.748 where: short stacking energy: -49.280 Base-Backbone interact. energy: -1.407 local terms energy: -78.823941 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -102.478110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.478110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.478110 (E_RNA) where: Base-Base interactions energy: -47.649 where: short stacking energy: -38.614 Base-Backbone interact. energy: 3.659 local terms energy: -58.487492 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: 5.588 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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -389.509339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.509339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.509339 (E_RNA) where: Base-Base interactions energy: -272.547 where: short stacking energy: -108.911 Base-Backbone interact. energy: -0.858 local terms energy: -116.104724 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -380.393337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.393337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.393337 (E_RNA) where: Base-Base interactions energy: -268.485 where: short stacking energy: -112.976 Base-Backbone interact. energy: -0.255 local terms energy: -111.652972 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -34.510 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -356.410279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.410279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.410279 (E_RNA) where: Base-Base interactions energy: -252.956 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.224 local terms energy: -103.230404 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -33.812 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -365.176928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.176928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.176928 (E_RNA) where: Base-Base interactions energy: -259.204 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.009 local terms energy: -105.963899 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -355.587887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.587887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.587887 (E_RNA) where: Base-Base interactions energy: -242.371 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.608 local terms energy: -112.608835 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -354.936331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.936331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.936331 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -103.557 Base-Backbone interact. energy: -0.021 local terms energy: -112.863203 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -30.628 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: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -336.468502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.468502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.468502 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.012 local terms energy: -103.199659 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -33.281 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -336.736299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.736299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.736299 (E_RNA) where: Base-Base interactions energy: -235.266 where: short stacking energy: -101.550 Base-Backbone interact. energy: 0.449 local terms energy: -101.919270 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -32.856 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -215.023581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.023581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.023581 (E_RNA) where: Base-Base interactions energy: -129.100 where: short stacking energy: -74.060 Base-Backbone interact. energy: -1.031 local terms energy: -84.892816 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -14.805 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: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -113.299410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.299410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.299410 (E_RNA) where: Base-Base interactions energy: -49.231 where: short stacking energy: -46.534 Base-Backbone interact. energy: -0.088 local terms energy: -63.980060 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -380.946803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.946803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.946803 (E_RNA) where: Base-Base interactions energy: -258.690 where: short stacking energy: -111.339 Base-Backbone interact. energy: 1.332 local terms energy: -123.589126 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -36.391 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -373.505775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.505775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.505775 (E_RNA) where: Base-Base interactions energy: -259.061 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.014 local terms energy: -114.431656 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -369.181835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.181835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.181835 (E_RNA) where: Base-Base interactions energy: -249.922 where: short stacking energy: -110.132 Base-Backbone interact. energy: -0.006 local terms energy: -119.253808 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -354.059271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.059271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.059271 (E_RNA) where: Base-Base interactions energy: -242.304 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.223 local terms energy: -111.532210 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -30.889 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -349.883940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.883940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.883940 (E_RNA) where: Base-Base interactions energy: -249.392 where: short stacking energy: -107.811 Base-Backbone interact. energy: -0.485 local terms energy: -100.007071 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -28.743 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: 242 Temperature: 1.150000 Total energy: -345.541329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.541329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.541329 (E_RNA) where: Base-Base interactions energy: -235.856 where: short stacking energy: -95.432 Base-Backbone interact. energy: -0.184 local terms energy: -109.500981 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -30.091 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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -338.110248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.110248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.110248 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -95.524 Base-Backbone interact. energy: 0.561 local terms energy: -107.164212 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -323.366019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.366019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.366019 (E_RNA) where: Base-Base interactions energy: -219.405 where: short stacking energy: -94.607 Base-Backbone interact. energy: -1.072 local terms energy: -102.889624 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -23.423 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -217.771268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.771268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.771268 (E_RNA) where: Base-Base interactions energy: -133.247 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.826 local terms energy: -83.698566 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -118.287138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.287138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.287138 (E_RNA) where: Base-Base interactions energy: -44.793 where: short stacking energy: -38.010 Base-Backbone interact. energy: -0.144 local terms energy: -73.350181 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -377.953554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.953554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.953554 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.692 local terms energy: -124.165065 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -380.067375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.067375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.067375 (E_RNA) where: Base-Base interactions energy: -262.836 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.328 local terms energy: -116.902664 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -371.593512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.593512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.593512 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -108.580 Base-Backbone interact. energy: -0.343 local terms energy: -118.404517 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -33.994 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -364.206294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.206294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.206294 (E_RNA) where: Base-Base interactions energy: -248.332 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.284 local terms energy: -115.590090 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -34.397 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -356.292656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.292656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.292656 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -101.283 Base-Backbone interact. energy: -0.357 local terms energy: -108.087150 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -354.518055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.518055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.518055 (E_RNA) where: Base-Base interactions energy: -240.027 where: short stacking energy: -96.735 Base-Backbone interact. energy: -0.007 local terms energy: -114.483576 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -334.723195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.723195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.723195 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -94.028 Base-Backbone interact. energy: -0.029 local terms energy: -102.538452 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -253.648300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.648300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.648300 (E_RNA) where: Base-Base interactions energy: -162.745 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.323 local terms energy: -90.580652 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -326.177605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.177605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.177605 (E_RNA) where: Base-Base interactions energy: -218.955 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.727 local terms energy: -106.495768 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -114.021863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.021863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.021863 (E_RNA) where: Base-Base interactions energy: -44.009 where: short stacking energy: -35.457 Base-Backbone interact. energy: 1.297 local terms energy: -71.309574 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -384.996646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.996646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.996646 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -111.335 Base-Backbone interact. energy: -0.307 local terms energy: -123.378466 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -368.539593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.539593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.539593 (E_RNA) where: Base-Base interactions energy: -246.889 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.167 local terms energy: -121.483451 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -361.255588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.255588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.255588 (E_RNA) where: Base-Base interactions energy: -240.757 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.698 local terms energy: -119.800030 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -358.283404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.283404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.283404 (E_RNA) where: Base-Base interactions energy: -241.860 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.043 local terms energy: -116.380194 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -362.978950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.978950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.978950 (E_RNA) where: Base-Base interactions energy: -248.164 where: short stacking energy: -103.688 Base-Backbone interact. energy: -1.267 local terms energy: -113.548653 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -343.509491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.509491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.509491 (E_RNA) where: Base-Base interactions energy: -235.031 where: short stacking energy: -100.649 Base-Backbone interact. energy: -0.008 local terms energy: -108.470616 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -343.824576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.824576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.824576 (E_RNA) where: Base-Base interactions energy: -237.957 where: short stacking energy: -104.069 Base-Backbone interact. energy: -1.712 local terms energy: -104.155304 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -258.229523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.229523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.229523 (E_RNA) where: Base-Base interactions energy: -166.795 where: short stacking energy: -71.832 Base-Backbone interact. energy: -0.665 local terms energy: -90.769697 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -319.890666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.890666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890666 (E_RNA) where: Base-Base interactions energy: -221.085 where: short stacking energy: -86.955 Base-Backbone interact. energy: -0.136 local terms energy: -98.669522 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -27.951 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: 244 Temperature: 1.350000 Total energy: -124.706198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.706198 (E_RNA) where: Base-Base interactions energy: -59.963 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.222 local terms energy: -64.521209 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -1.668 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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -381.783539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.783539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.783539 (E_RNA) where: Base-Base interactions energy: -265.031 where: short stacking energy: -109.968 Base-Backbone interact. energy: 0.336 local terms energy: -117.089244 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -367.659880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.659880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.659880 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.887 local terms energy: -107.004051 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -375.583797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.583797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.583797 (E_RNA) where: Base-Base interactions energy: -261.964 where: short stacking energy: -116.075 Base-Backbone interact. energy: -0.240 local terms energy: -113.380326 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -33.789 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -357.016958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.016958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.016958 (E_RNA) where: Base-Base interactions energy: -250.890 where: short stacking energy: -100.822 Base-Backbone interact. energy: -0.773 local terms energy: -105.354068 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -351.408652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.408652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.408652 (E_RNA) where: Base-Base interactions energy: -248.583 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.877 local terms energy: -101.948588 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -339.988063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.988063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988063 (E_RNA) where: Base-Base interactions energy: -225.558 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.424 local terms energy: -114.006735 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -334.392929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.392929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.392929 (E_RNA) where: Base-Base interactions energy: -239.621 where: short stacking energy: -92.295 Base-Backbone interact. energy: -1.565 local terms energy: -93.206516 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -290.706267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.706267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.706267 (E_RNA) where: Base-Base interactions energy: -193.574 where: short stacking energy: -88.918 Base-Backbone interact. energy: -0.016 local terms energy: -97.116454 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -238.310884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.310884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.310884 (E_RNA) where: Base-Base interactions energy: -151.228 where: short stacking energy: -71.900 Base-Backbone interact. energy: -0.113 local terms energy: -86.970070 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -114.984611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.984611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.984611 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -41.851 Base-Backbone interact. energy: 1.743 local terms energy: -72.824429 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -380.345558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.345558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.345558 (E_RNA) where: Base-Base interactions energy: -259.234 where: short stacking energy: -109.455 Base-Backbone interact. energy: -0.377 local terms energy: -120.733838 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -378.085894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.085894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.085894 (E_RNA) where: Base-Base interactions energy: -264.384 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.001 local terms energy: -113.700375 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -35.616 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -382.108654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.108654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.108654 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -119.917 Base-Backbone interact. energy: -0.014 local terms energy: -115.141454 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -374.292262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.292262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.292262 (E_RNA) where: Base-Base interactions energy: -263.754 where: short stacking energy: -119.951 Base-Backbone interact. energy: -0.322 local terms energy: -110.215893 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -9.436 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -35.005 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: 246 Temperature: 1.100000 Total energy: -366.891392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.891392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.891392 (E_RNA) where: Base-Base interactions energy: -255.311 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.048 local terms energy: -111.532179 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -32.129 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -339.106623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.106623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.106623 (E_RNA) where: Base-Base interactions energy: -230.909 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.027 local terms energy: -108.170348 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.091 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -332.462643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.462643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.462643 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -99.082 Base-Backbone interact. energy: -0.130 local terms energy: -97.178903 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -263.565534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.565534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.565534 (E_RNA) where: Base-Base interactions energy: -196.003 where: short stacking energy: -71.290 Base-Backbone interact. energy: 0.218 local terms energy: -67.780591 where: bonds (distance) C4'-P energy: -3.910 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -241.271157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.271157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.271157 (E_RNA) where: Base-Base interactions energy: -163.583 where: short stacking energy: -67.158 Base-Backbone interact. energy: 0.292 local terms energy: -77.980472 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -9.894 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -9.340 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: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -95.092093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.092093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.092093 (E_RNA) where: Base-Base interactions energy: -41.416 where: short stacking energy: -31.190 Base-Backbone interact. energy: 0.795 local terms energy: -54.470535 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -4.228 tors. eta vs tors. theta energy: 3.387 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -386.715163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.715163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.715163 (E_RNA) where: Base-Base interactions energy: -264.246 where: short stacking energy: -115.111 Base-Backbone interact. energy: -0.000 local terms energy: -122.468830 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -34.155 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -381.102166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.102166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.102166 (E_RNA) where: Base-Base interactions energy: -258.296 where: short stacking energy: -104.989 Base-Backbone interact. energy: -0.633 local terms energy: -122.172692 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -371.806723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.806723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.806723 (E_RNA) where: Base-Base interactions energy: -263.451 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.003 local terms energy: -108.352960 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -32.548 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: 247 Temperature: 1.050000 Total energy: -368.968766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.968766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.968766 (E_RNA) where: Base-Base interactions energy: -253.163 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.106 local terms energy: -115.699782 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -357.736762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.736762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.736762 (E_RNA) where: Base-Base interactions energy: -244.164 where: short stacking energy: -110.584 Base-Backbone interact. energy: -0.082 local terms energy: -113.490396 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -313.164184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.164184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.164184 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -92.401 Base-Backbone interact. energy: 0.713 local terms energy: -93.591263 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -342.878959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.878959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.878959 (E_RNA) where: Base-Base interactions energy: -233.018 where: short stacking energy: -104.931 Base-Backbone interact. energy: 1.619 local terms energy: -111.480652 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -278.210429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.210429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.210429 (E_RNA) where: Base-Base interactions energy: -184.992 where: short stacking energy: -72.204 Base-Backbone interact. energy: -0.497 local terms energy: -92.721021 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -14.643 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -248.141164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.141164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.141164 (E_RNA) where: Base-Base interactions energy: -156.461 where: short stacking energy: -70.284 Base-Backbone interact. energy: -0.819 local terms energy: -90.860714 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -16.743 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -108.605745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.605745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.605745 (E_RNA) where: Base-Base interactions energy: -40.637 where: short stacking energy: -28.970 Base-Backbone interact. energy: -1.598 local terms energy: -66.370230 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -385.458732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.458732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.458732 (E_RNA) where: Base-Base interactions energy: -264.863 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.004 local terms energy: -120.591193 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -381.704715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.704715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.704715 (E_RNA) where: Base-Base interactions energy: -265.897 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.302 local terms energy: -115.506423 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -373.919778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.919778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.919778 (E_RNA) where: Base-Base interactions energy: -260.368 where: short stacking energy: -112.815 Base-Backbone interact. energy: -1.029 local terms energy: -112.522486 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -372.537287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.537287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.537287 (E_RNA) where: Base-Base interactions energy: -252.739 where: short stacking energy: -104.404 Base-Backbone interact. energy: -1.336 local terms energy: -118.461736 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -353.455348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.455348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.455348 (E_RNA) where: Base-Base interactions energy: -254.873 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.487 local terms energy: -98.095704 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -333.922618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.922618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.922618 (E_RNA) where: Base-Base interactions energy: -231.609 where: short stacking energy: -90.509 Base-Backbone interact. energy: -0.020 local terms energy: -102.293086 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -27.876 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -334.186432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.186432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.186432 (E_RNA) where: Base-Base interactions energy: -233.244 where: short stacking energy: -99.285 Base-Backbone interact. energy: 1.339 local terms energy: -102.282035 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -28.435 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: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -255.805041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.805041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.805041 (E_RNA) where: Base-Base interactions energy: -178.613 where: short stacking energy: -76.169 Base-Backbone interact. energy: 0.424 local terms energy: -77.616448 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -243.178899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.178899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.178899 (E_RNA) where: Base-Base interactions energy: -160.026 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.382 local terms energy: -82.770729 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -117.939471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.939471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.939471 (E_RNA) where: Base-Base interactions energy: -29.680 where: short stacking energy: -27.907 Base-Backbone interact. energy: -0.269 local terms energy: -87.990687 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -7.954 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -380.742082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.742082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.742082 (E_RNA) where: Base-Base interactions energy: -265.963 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.829 local terms energy: -113.949479 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -377.217538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.217538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.217538 (E_RNA) where: Base-Base interactions energy: -258.119 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.365 local terms energy: -118.733126 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -388.942381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.942381 (E_RNA) where: Base-Base interactions energy: -266.612 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.031 local terms energy: -122.299415 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -361.670621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.670621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.670621 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -108.927 Base-Backbone interact. energy: -0.065 local terms energy: -117.207646 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -362.192504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.192504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.192504 (E_RNA) where: Base-Base interactions energy: -250.240 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.270 local terms energy: -111.682014 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -33.580 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -346.970777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.970777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.970777 (E_RNA) where: Base-Base interactions energy: -233.322 where: short stacking energy: -94.990 Base-Backbone interact. energy: -0.545 local terms energy: -113.104325 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -341.056391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.056391 (E_RNA) where: Base-Base interactions energy: -242.222 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.156 local terms energy: -98.678647 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -32.340 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -245.046256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.046256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.046256 (E_RNA) where: Base-Base interactions energy: -165.395 where: short stacking energy: -70.807 Base-Backbone interact. energy: 0.600 local terms energy: -80.251431 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -208.384012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.384012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.384012 (E_RNA) where: Base-Base interactions energy: -135.106 where: short stacking energy: -58.657 Base-Backbone interact. energy: 0.748 local terms energy: -74.025600 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -10.646 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -102.582658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.582658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.582658 (E_RNA) where: Base-Base interactions energy: -34.199 where: short stacking energy: -33.791 Base-Backbone interact. energy: -0.105 local terms energy: -68.279317 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -383.693909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.693909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.693909 (E_RNA) where: Base-Base interactions energy: -265.886 where: short stacking energy: -113.903 Base-Backbone interact. energy: -0.166 local terms energy: -117.641484 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -33.557 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -375.224658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.224658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.224658 (E_RNA) where: Base-Base interactions energy: -259.764 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.003 local terms energy: -115.457740 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -35.187 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -376.347532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.347532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.347532 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.006 local terms energy: -115.278291 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -30.788 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -356.669005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.669005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.669005 (E_RNA) where: Base-Base interactions energy: -250.191 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.643 local terms energy: -105.835586 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -359.317132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.317132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.317132 (E_RNA) where: Base-Base interactions energy: -243.621 where: short stacking energy: -105.907 Base-Backbone interact. energy: -0.402 local terms energy: -115.294002 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -33.693 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -353.494382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.494382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.494382 (E_RNA) where: Base-Base interactions energy: -243.230 where: short stacking energy: -102.227 Base-Backbone interact. energy: -0.157 local terms energy: -110.106986 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -339.411443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.411443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.411443 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -100.495 Base-Backbone interact. energy: -0.004 local terms energy: -112.932728 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -254.140739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.140739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.140739 (E_RNA) where: Base-Base interactions energy: -169.073 where: short stacking energy: -64.984 Base-Backbone interact. energy: -1.853 local terms energy: -83.214696 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -219.973164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.973164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.973164 (E_RNA) where: Base-Base interactions energy: -135.593 where: short stacking energy: -72.822 Base-Backbone interact. energy: -0.805 local terms energy: -83.574820 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -13.689 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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -106.907640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.907640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.907640 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.527 local terms energy: -68.951051 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -383.607045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.607045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.607045 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.015 local terms energy: -118.464030 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -383.104427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.104427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.104427 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -118.291 Base-Backbone interact. energy: -0.001 local terms energy: -122.593653 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -373.885874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.885874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.885874 (E_RNA) where: Base-Base interactions energy: -257.071 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.587 local terms energy: -116.228320 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -353.675592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.675592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.675592 (E_RNA) where: Base-Base interactions energy: -245.793 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.008 local terms energy: -107.875345 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -31.482 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: 251 Temperature: 1.100000 Total energy: -350.186082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.186082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.186082 (E_RNA) where: Base-Base interactions energy: -238.861 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.008 local terms energy: -111.317048 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -340.790850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.790850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.790850 (E_RNA) where: Base-Base interactions energy: -230.066 where: short stacking energy: -102.309 Base-Backbone interact. energy: -0.016 local terms energy: -110.708290 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.623 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -328.364259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.364259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.364259 (E_RNA) where: Base-Base interactions energy: -229.140 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.075 local terms energy: -99.149355 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -273.288367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.288367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.288367 (E_RNA) where: Base-Base interactions energy: -190.926 where: short stacking energy: -76.171 Base-Backbone interact. energy: -0.027 local terms energy: -82.335509 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -6.450 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: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -221.219644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.219644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.219644 (E_RNA) where: Base-Base interactions energy: -142.920 where: short stacking energy: -65.090 Base-Backbone interact. energy: -0.340 local terms energy: -77.959135 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -13.101 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -100.307334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.307334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.307334 (E_RNA) where: Base-Base interactions energy: -34.093 where: short stacking energy: -27.038 Base-Backbone interact. energy: -0.942 local terms energy: -65.272503 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -388.159052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.159052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.159052 (E_RNA) where: Base-Base interactions energy: -265.863 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.661 local terms energy: -121.635081 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -380.356880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.356880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.356880 (E_RNA) where: Base-Base interactions energy: -258.441 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.568 local terms energy: -121.347608 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -33.261 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: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -368.646433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646433 (E_RNA) where: Base-Base interactions energy: -255.495 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.045 local terms energy: -113.106530 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -353.887590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.887590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.887590 (E_RNA) where: Base-Base interactions energy: -246.426 where: short stacking energy: -101.822 Base-Backbone interact. energy: -0.038 local terms energy: -107.423181 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -339.653408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.653408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.653408 (E_RNA) where: Base-Base interactions energy: -229.578 where: short stacking energy: -97.841 Base-Backbone interact. energy: -0.002 local terms energy: -110.072448 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -31.832 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -360.057588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.057588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.057588 (E_RNA) where: Base-Base interactions energy: -241.264 where: short stacking energy: -99.107 Base-Backbone interact. energy: -1.747 local terms energy: -117.046797 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.271 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -347.228648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.228648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.228648 (E_RNA) where: Base-Base interactions energy: -247.080 where: short stacking energy: -94.478 Base-Backbone interact. energy: -0.005 local terms energy: -100.144412 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -270.601290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.601290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.601290 (E_RNA) where: Base-Base interactions energy: -194.787 where: short stacking energy: -66.642 Base-Backbone interact. energy: -2.204 local terms energy: -73.610815 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -14.755 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -217.735135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.735135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.735135 (E_RNA) where: Base-Base interactions energy: -148.533 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.248 local terms energy: -68.953882 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -13.548 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -106.521968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.521968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.521968 (E_RNA) where: Base-Base interactions energy: -32.209 where: short stacking energy: -30.868 Base-Backbone interact. energy: -0.292 local terms energy: -74.021375 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -2.987 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: 253 Temperature: 0.900000 Total energy: -389.970367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.970367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.970367 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -117.358 Base-Backbone interact. energy: -1.105 local terms energy: -123.622246 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -375.591958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.591958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.591958 (E_RNA) where: Base-Base interactions energy: -262.825 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.101 local terms energy: -112.665999 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -372.290409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.290409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.290409 (E_RNA) where: Base-Base interactions energy: -256.138 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.362 local terms energy: -115.790153 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -358.221811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.221811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.221811 (E_RNA) where: Base-Base interactions energy: -248.424 where: short stacking energy: -98.725 Base-Backbone interact. energy: -0.038 local terms energy: -109.759943 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -29.767 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -352.526039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.526039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.526039 (E_RNA) where: Base-Base interactions energy: -245.498 where: short stacking energy: -107.772 Base-Backbone interact. energy: -0.019 local terms energy: -107.008541 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -8.831 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -354.204399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.204399 (E_RNA) where: Base-Base interactions energy: -242.710 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.586 local terms energy: -110.908118 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -31.991 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -344.421274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.421274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.421274 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -98.808 Base-Backbone interact. energy: -0.734 local terms energy: -109.142943 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -240.769891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.769891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.769891 (E_RNA) where: Base-Base interactions energy: -158.319 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.060 local terms energy: -82.390664 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -271.348240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.348240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.348240 (E_RNA) where: Base-Base interactions energy: -192.555 where: short stacking energy: -71.540 Base-Backbone interact. energy: -1.012 local terms energy: -77.781626 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -104.720324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.720324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720324 (E_RNA) where: Base-Base interactions energy: -43.296 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.139 local terms energy: -61.285528 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -3.346 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: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -390.084883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.084883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.084883 (E_RNA) where: Base-Base interactions energy: -272.848 where: short stacking energy: -117.052 Base-Backbone interact. energy: -0.005 local terms energy: -117.231305 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -381.547256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.547256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.547256 (E_RNA) where: Base-Base interactions energy: -266.753 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.001 local terms energy: -114.793714 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -377.024933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024933 (E_RNA) where: Base-Base interactions energy: -263.873 where: short stacking energy: -116.907 Base-Backbone interact. energy: -0.857 local terms energy: -112.295093 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -360.616440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.616440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.616440 (E_RNA) where: Base-Base interactions energy: -246.448 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.708 local terms energy: -113.459939 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -357.112369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.112369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.112369 (E_RNA) where: Base-Base interactions energy: -246.726 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.101 local terms energy: -110.285225 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -339.810366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810366 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.053 local terms energy: -107.594918 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -324.346962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.346962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.346962 (E_RNA) where: Base-Base interactions energy: -228.483 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.817 local terms energy: -95.047165 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -241.720378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.720378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.720378 (E_RNA) where: Base-Base interactions energy: -149.492 where: short stacking energy: -76.673 Base-Backbone interact. energy: 0.655 local terms energy: -92.884185 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -239.784571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.784571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.784571 (E_RNA) where: Base-Base interactions energy: -158.566 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.301 local terms energy: -80.917155 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -112.913826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.913826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.913826 (E_RNA) where: Base-Base interactions energy: -49.003 where: short stacking energy: -37.495 Base-Backbone interact. energy: -1.812 local terms energy: -62.098873 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: 3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -404.312306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.312306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.312306 (E_RNA) where: Base-Base interactions energy: -284.407 where: short stacking energy: -124.744 Base-Backbone interact. energy: -0.225 local terms energy: -119.680235 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -34.997 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -382.483890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.483890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.483890 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.011 local terms energy: -117.199145 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -33.687 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -366.547984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.547984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.547984 (E_RNA) where: Base-Base interactions energy: -253.474 where: short stacking energy: -111.391 Base-Backbone interact. energy: -0.089 local terms energy: -112.984271 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -33.972 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -347.223273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.223273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.223273 (E_RNA) where: Base-Base interactions energy: -241.672 where: short stacking energy: -95.368 Base-Backbone interact. energy: 1.001 local terms energy: -106.552392 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -353.819102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.819102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.819102 (E_RNA) where: Base-Base interactions energy: -247.216 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.006 local terms energy: -106.597385 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -324.366128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.366128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.366128 (E_RNA) where: Base-Base interactions energy: -227.128 where: short stacking energy: -85.291 Base-Backbone interact. energy: 0.759 local terms energy: -97.997125 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -3.493 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -335.727001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.727001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.727001 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.002 local terms energy: -92.050783 where: bonds (distance) C4'-P energy: -8.842 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -270.285474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.285474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.285474 (E_RNA) where: Base-Base interactions energy: -167.473 where: short stacking energy: -77.345 Base-Backbone interact. energy: 0.558 local terms energy: -103.370643 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.401 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -234.344329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.344329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.344329 (E_RNA) where: Base-Base interactions energy: -157.396 where: short stacking energy: -58.440 Base-Backbone interact. energy: 2.861 local terms energy: -79.809131 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -9.134 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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -107.255858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.255858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.255858 (E_RNA) where: Base-Base interactions energy: -30.630 where: short stacking energy: -29.305 Base-Backbone interact. energy: -1.939 local terms energy: -74.687460 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -393.919809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.919809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.919809 (E_RNA) where: Base-Base interactions energy: -266.217 where: short stacking energy: -120.538 Base-Backbone interact. energy: -0.735 local terms energy: -126.968395 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -376.496410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.496410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.496410 (E_RNA) where: Base-Base interactions energy: -258.698 where: short stacking energy: -111.998 Base-Backbone interact. energy: -0.040 local terms energy: -117.758339 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -371.100028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.100028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.100028 (E_RNA) where: Base-Base interactions energy: -252.458 where: short stacking energy: -112.547 Base-Backbone interact. energy: -0.299 local terms energy: -118.343322 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -33.981 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -368.677046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.677046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.677046 (E_RNA) where: Base-Base interactions energy: -258.086 where: short stacking energy: -102.416 Base-Backbone interact. energy: -0.451 local terms energy: -110.140143 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -353.080956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.080956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.080956 (E_RNA) where: Base-Base interactions energy: -248.703 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.805 local terms energy: -103.572621 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -340.971946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.971946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.971946 (E_RNA) where: Base-Base interactions energy: -239.787 where: short stacking energy: -100.759 Base-Backbone interact. energy: -0.629 local terms energy: -100.555661 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -9.793 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -320.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.098387 (E_RNA) where: Base-Base interactions energy: -230.574 where: short stacking energy: -94.525 Base-Backbone interact. energy: -0.057 local terms energy: -89.467608 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -27.229 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -258.852794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.852794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.852794 (E_RNA) where: Base-Base interactions energy: -159.330 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.039 local terms energy: -99.483535 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -214.777936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.777936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.777936 (E_RNA) where: Base-Base interactions energy: -134.034 where: short stacking energy: -52.953 Base-Backbone interact. energy: -0.308 local terms energy: -80.435723 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -12.880 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -114.237145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.237145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.237145 (E_RNA) where: Base-Base interactions energy: -47.610 where: short stacking energy: -36.254 Base-Backbone interact. energy: 2.128 local terms energy: -68.755404 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -399.644749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.644749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.644749 (E_RNA) where: Base-Base interactions energy: -271.805 where: short stacking energy: -120.376 Base-Backbone interact. energy: -0.245 local terms energy: -127.594987 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -381.597655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.597655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.597655 (E_RNA) where: Base-Base interactions energy: -265.192 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.002 local terms energy: -116.403937 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -365.974642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.974642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.974642 (E_RNA) where: Base-Base interactions energy: -249.876 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.244 local terms energy: -115.854809 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -367.039545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.039545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039545 (E_RNA) where: Base-Base interactions energy: -256.866 where: short stacking energy: -112.159 Base-Backbone interact. energy: -0.618 local terms energy: -109.555627 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -354.947270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.947270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.947270 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -115.077 Base-Backbone interact. energy: -1.040 local terms energy: -101.751922 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -336.089772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.089772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.089772 (E_RNA) where: Base-Base interactions energy: -225.646 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.162 local terms energy: -110.281174 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -345.561719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.561719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.561719 (E_RNA) where: Base-Base interactions energy: -239.012 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.202 local terms energy: -106.347878 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -255.908519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.908519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.908519 (E_RNA) where: Base-Base interactions energy: -161.055 where: short stacking energy: -69.698 Base-Backbone interact. energy: -0.236 local terms energy: -94.617014 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -244.753783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.753783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.753783 (E_RNA) where: Base-Base interactions energy: -165.106 where: short stacking energy: -63.538 Base-Backbone interact. energy: -1.094 local terms energy: -78.553954 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -16.167 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -104.580655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.580655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.580655 (E_RNA) where: Base-Base interactions energy: -35.575 where: short stacking energy: -28.114 Base-Backbone interact. energy: 0.445 local terms energy: -69.450720 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -392.095095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.095095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.095095 (E_RNA) where: Base-Base interactions energy: -266.556 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.008 local terms energy: -125.531530 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -382.634979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.634979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.634979 (E_RNA) where: Base-Base interactions energy: -267.310 where: short stacking energy: -111.812 Base-Backbone interact. energy: -0.001 local terms energy: -115.324063 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -375.506292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.506292 (E_RNA) where: Base-Base interactions energy: -258.144 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.285 local terms energy: -117.076974 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -366.280260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.280260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.280260 (E_RNA) where: Base-Base interactions energy: -253.860 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.100 local terms energy: -112.320506 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -355.018802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.018802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.018802 (E_RNA) where: Base-Base interactions energy: -249.745 where: short stacking energy: -104.582 Base-Backbone interact. energy: -0.796 local terms energy: -104.477578 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -33.724 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: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -343.460696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.460696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.460696 (E_RNA) where: Base-Base interactions energy: -236.084 where: short stacking energy: -104.737 Base-Backbone interact. energy: -0.035 local terms energy: -107.341451 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -28.711 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -335.739459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.739459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.739459 (E_RNA) where: Base-Base interactions energy: -238.834 where: short stacking energy: -99.203 Base-Backbone interact. energy: -0.369 local terms energy: -96.536385 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -226.118825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.118825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.118825 (E_RNA) where: Base-Base interactions energy: -147.476 where: short stacking energy: -64.504 Base-Backbone interact. energy: -0.284 local terms energy: -78.359467 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -314.633214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.633214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.633214 (E_RNA) where: Base-Base interactions energy: -205.663 where: short stacking energy: -90.698 Base-Backbone interact. energy: -0.084 local terms energy: -108.886377 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -135.618399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.618399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.618399 (E_RNA) where: Base-Base interactions energy: -66.602 where: short stacking energy: -43.213 Base-Backbone interact. energy: -0.426 local terms energy: -68.590974 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -383.823682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.823682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.823682 (E_RNA) where: Base-Base interactions energy: -264.921 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.005 local terms energy: -118.897036 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -376.296632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.296632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.296632 (E_RNA) where: Base-Base interactions energy: -260.800 where: short stacking energy: -110.660 Base-Backbone interact. energy: -0.229 local terms energy: -115.267831 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -363.551326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.551326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.551326 (E_RNA) where: Base-Base interactions energy: -251.315 where: short stacking energy: -107.212 Base-Backbone interact. energy: -0.061 local terms energy: -112.174381 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -358.729755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.729755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.729755 (E_RNA) where: Base-Base interactions energy: -246.288 where: short stacking energy: -110.125 Base-Backbone interact. energy: -0.003 local terms energy: -112.439445 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -372.085993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.085993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.085993 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -112.337 Base-Backbone interact. energy: -0.045 local terms energy: -116.978227 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -347.448841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.448841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.448841 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -97.413 Base-Backbone interact. energy: -1.344 local terms energy: -113.644428 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -356.302053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.302053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.302053 (E_RNA) where: Base-Base interactions energy: -242.695 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.376 local terms energy: -113.230809 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -285.950933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.950933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.950933 (E_RNA) where: Base-Base interactions energy: -187.035 where: short stacking energy: -84.579 Base-Backbone interact. energy: -0.586 local terms energy: -98.330330 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -29.763 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: 259 Temperature: 1.300000 Total energy: -232.455423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.455423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.455423 (E_RNA) where: Base-Base interactions energy: -148.499 where: short stacking energy: -60.904 Base-Backbone interact. energy: -0.784 local terms energy: -83.171836 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -111.149172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.149172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.149172 (E_RNA) where: Base-Base interactions energy: -44.361 where: short stacking energy: -39.752 Base-Backbone interact. energy: -0.443 local terms energy: -66.345026 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -385.720930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.720930 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.181 local terms energy: -117.285761 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -367.074723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.074723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.074723 (E_RNA) where: Base-Base interactions energy: -252.443 where: short stacking energy: -115.972 Base-Backbone interact. energy: -0.882 local terms energy: -113.749806 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -34.858 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: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -367.093234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.093234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.093234 (E_RNA) where: Base-Base interactions energy: -259.370 where: short stacking energy: -109.491 Base-Backbone interact. energy: -1.188 local terms energy: -106.536076 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -354.175649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.175649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.175649 (E_RNA) where: Base-Base interactions energy: -238.044 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.016 local terms energy: -116.115844 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -352.022029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.022029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.022029 (E_RNA) where: Base-Base interactions energy: -244.894 where: short stacking energy: -108.046 Base-Backbone interact. energy: 3.842 local terms energy: -110.969492 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -32.838 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -343.980231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.980231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.980231 (E_RNA) where: Base-Base interactions energy: -235.525 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.546 local terms energy: -107.909289 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.837 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -336.320634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.320634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.320634 (E_RNA) where: Base-Base interactions energy: -228.153 where: short stacking energy: -94.606 Base-Backbone interact. energy: -1.046 local terms energy: -107.121561 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -261.329897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.329897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.329897 (E_RNA) where: Base-Base interactions energy: -168.356 where: short stacking energy: -86.217 Base-Backbone interact. energy: -0.125 local terms energy: -92.849126 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -219.790273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.790273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.790273 (E_RNA) where: Base-Base interactions energy: -138.894 where: short stacking energy: -65.141 Base-Backbone interact. energy: -0.828 local terms energy: -80.068364 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.933 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -104.379545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.379545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.379545 (E_RNA) where: Base-Base interactions energy: -33.649 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.205 local terms energy: -70.525980 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -383.033562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.033562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.033562 (E_RNA) where: Base-Base interactions energy: -265.721 where: short stacking energy: -112.762 Base-Backbone interact. energy: -0.279 local terms energy: -117.034355 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -32.717 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -379.906573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.906573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.906573 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.420 local terms energy: -119.071746 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -369.661551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.661551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.661551 (E_RNA) where: Base-Base interactions energy: -256.200 where: short stacking energy: -109.668 Base-Backbone interact. energy: -0.911 local terms energy: -112.550922 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -32.574 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -357.115657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.115657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.115657 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.005 local terms energy: -118.490779 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -32.753 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: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -342.071651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.071651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.071651 (E_RNA) where: Base-Base interactions energy: -242.333 where: short stacking energy: -95.934 Base-Backbone interact. energy: -0.109 local terms energy: -99.630309 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -27.297 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -337.368330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.368330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.368330 (E_RNA) where: Base-Base interactions energy: -240.035 where: short stacking energy: -95.897 Base-Backbone interact. energy: -0.301 local terms energy: -97.032639 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -25.278 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -354.264748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.264748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.264748 (E_RNA) where: Base-Base interactions energy: -245.405 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.017 local terms energy: -108.842536 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -267.518281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.518281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.518281 (E_RNA) where: Base-Base interactions energy: -177.066 where: short stacking energy: -73.740 Base-Backbone interact. energy: -0.185 local terms energy: -90.266503 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -234.037820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.037820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.037820 (E_RNA) where: Base-Base interactions energy: -153.122 where: short stacking energy: -65.896 Base-Backbone interact. energy: -0.206 local terms energy: -80.710490 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -12.283 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -106.589149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.589149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.589149 (E_RNA) where: Base-Base interactions energy: -43.441 where: short stacking energy: -42.746 Base-Backbone interact. energy: 0.827 local terms energy: -63.974768 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -6.974 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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -385.821896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.821896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.821896 (E_RNA) where: Base-Base interactions energy: -265.068 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.275 local terms energy: -120.479358 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -386.369953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.369953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.369953 (E_RNA) where: Base-Base interactions energy: -272.023 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.013 local terms energy: -114.334559 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -383.632830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.632830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.632830 (E_RNA) where: Base-Base interactions energy: -267.548 where: short stacking energy: -112.611 Base-Backbone interact. energy: -0.091 local terms energy: -115.993521 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -32.397 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -352.755422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.755422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.755422 (E_RNA) where: Base-Base interactions energy: -244.366 where: short stacking energy: -91.548 Base-Backbone interact. energy: -0.521 local terms energy: -107.868415 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -346.447049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.447049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.447049 (E_RNA) where: Base-Base interactions energy: -238.182 where: short stacking energy: -99.230 Base-Backbone interact. energy: -0.283 local terms energy: -107.982018 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -353.482151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.482151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.482151 (E_RNA) where: Base-Base interactions energy: -238.063 where: short stacking energy: -98.616 Base-Backbone interact. energy: -0.001 local terms energy: -115.417345 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -343.711412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.711412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.711412 (E_RNA) where: Base-Base interactions energy: -245.051 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.018 local terms energy: -98.642754 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -253.548102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.548102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.548102 (E_RNA) where: Base-Base interactions energy: -168.948 where: short stacking energy: -72.114 Base-Backbone interact. energy: -0.825 local terms energy: -83.775450 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -216.351033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.351033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.351033 (E_RNA) where: Base-Base interactions energy: -142.883 where: short stacking energy: -71.442 Base-Backbone interact. energy: -1.556 local terms energy: -71.912279 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -4.874 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -111.574024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.574024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.574024 (E_RNA) where: Base-Base interactions energy: -40.588 where: short stacking energy: -33.981 Base-Backbone interact. energy: -0.568 local terms energy: -70.417804 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -392.062545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.062545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.062545 (E_RNA) where: Base-Base interactions energy: -272.072 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.015 local terms energy: -119.974613 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -387.316549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.316549 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -115.927 Base-Backbone interact. energy: 0.350 local terms energy: -118.597231 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -35.358 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: 263 Temperature: 1.000000 Total energy: -362.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.776137 (E_RNA) where: Base-Base interactions energy: -251.988 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.080 local terms energy: -110.707770 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -337.857850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.857850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.857850 (E_RNA) where: Base-Base interactions energy: -227.988 where: short stacking energy: -105.286 Base-Backbone interact. energy: 0.415 local terms energy: -110.284125 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -16.107 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -356.906209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.906209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.906209 (E_RNA) where: Base-Base interactions energy: -248.026 where: short stacking energy: -102.963 Base-Backbone interact. energy: 0.743 local terms energy: -109.623106 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -348.257180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.257180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.257180 (E_RNA) where: Base-Base interactions energy: -240.717 where: short stacking energy: -112.638 Base-Backbone interact. energy: -0.707 local terms energy: -106.833245 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -334.597611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.597611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.597611 (E_RNA) where: Base-Base interactions energy: -240.189 where: short stacking energy: -97.414 Base-Backbone interact. energy: -0.153 local terms energy: -94.254762 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -260.929408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.929408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.929408 (E_RNA) where: Base-Base interactions energy: -168.119 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.014 local terms energy: -92.796178 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -15.347 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: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -252.626588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.626588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.626588 (E_RNA) where: Base-Base interactions energy: -170.822 where: short stacking energy: -87.941 Base-Backbone interact. energy: 0.293 local terms energy: -82.097474 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -19.688 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: 263 Temperature: 1.350000 Total energy: -112.828410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.828410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.828410 (E_RNA) where: Base-Base interactions energy: -43.968 where: short stacking energy: -43.968 Base-Backbone interact. energy: -0.345 local terms energy: -68.514620 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -391.084280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.084280 (E_RNA) where: Base-Base interactions energy: -267.381 where: short stacking energy: -119.222 Base-Backbone interact. energy: -0.835 local terms energy: -122.868290 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -383.030247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.030247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.030247 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.826 local terms energy: -116.587970 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -368.218645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.218645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.218645 (E_RNA) where: Base-Base interactions energy: -251.422 where: short stacking energy: -112.481 Base-Backbone interact. energy: 1.281 local terms energy: -118.077141 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -366.598034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.598034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.598034 (E_RNA) where: Base-Base interactions energy: -258.101 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.093 local terms energy: -108.403467 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -32.969 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -364.349444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.349444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.349444 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.005 local terms energy: -109.993487 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -347.173071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.173071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.173071 (E_RNA) where: Base-Base interactions energy: -235.645 where: short stacking energy: -100.481 Base-Backbone interact. energy: -0.820 local terms energy: -110.707736 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -327.984846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.984846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.984846 (E_RNA) where: Base-Base interactions energy: -230.344 where: short stacking energy: -92.612 Base-Backbone interact. energy: -0.916 local terms energy: -96.725425 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -22.254 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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -231.940810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.940810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.940810 (E_RNA) where: Base-Base interactions energy: -150.113 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.402 local terms energy: -81.425522 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -239.341732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.341732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.341732 (E_RNA) where: Base-Base interactions energy: -156.572 where: short stacking energy: -67.330 Base-Backbone interact. energy: 0.220 local terms energy: -82.989743 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.971 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -120.665452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.665452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.665452 (E_RNA) where: Base-Base interactions energy: -49.891 where: short stacking energy: -44.831 Base-Backbone interact. energy: -0.114 local terms energy: -70.659895 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -7.300 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -380.084839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.084839 (E_RNA) where: Base-Base interactions energy: -266.237 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.044 local terms energy: -113.803732 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -388.094584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.094584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.094584 (E_RNA) where: Base-Base interactions energy: -275.271 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.009 local terms energy: -112.814999 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -375.496859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.496859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.496859 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.727 local terms energy: -114.010938 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -355.785186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.785186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.785186 (E_RNA) where: Base-Base interactions energy: -245.965 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.010 local terms energy: -109.810879 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -36.839 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -350.602344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.602344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.602344 (E_RNA) where: Base-Base interactions energy: -249.462 where: short stacking energy: -98.312 Base-Backbone interact. energy: -0.244 local terms energy: -100.896287 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -327.138865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138865 (E_RNA) where: Base-Base interactions energy: -221.898 where: short stacking energy: -92.943 Base-Backbone interact. energy: -0.149 local terms energy: -105.092139 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -329.700798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.700798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.700798 (E_RNA) where: Base-Base interactions energy: -220.831 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.314 local terms energy: -108.556024 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -300.808983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.808983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.808983 (E_RNA) where: Base-Base interactions energy: -200.367 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.192 local terms energy: -100.249946 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -211.800582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.800582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.800582 (E_RNA) where: Base-Base interactions energy: -126.971 where: short stacking energy: -60.578 Base-Backbone interact. energy: -0.885 local terms energy: -83.944468 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -101.615933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.615933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.615933 (E_RNA) where: Base-Base interactions energy: -40.365 where: short stacking energy: -25.667 Base-Backbone interact. energy: 1.863 local terms energy: -63.113336 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -1.332 tors. eta vs tors. theta energy: 0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -393.706400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.706400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.706400 (E_RNA) where: Base-Base interactions energy: -273.468 where: short stacking energy: -116.617 Base-Backbone interact. energy: 0.662 local terms energy: -120.899941 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -373.998548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.998548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.998548 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -110.306 Base-Backbone interact. energy: -0.159 local terms energy: -120.669912 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -366.991605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.991605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.991605 (E_RNA) where: Base-Base interactions energy: -247.330 where: short stacking energy: -112.077 Base-Backbone interact. energy: 0.632 local terms energy: -120.294268 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -359.308035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.308035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.308035 (E_RNA) where: Base-Base interactions energy: -250.847 where: short stacking energy: -108.338 Base-Backbone interact. energy: -0.393 local terms energy: -108.068296 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -359.057516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.057516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.057516 (E_RNA) where: Base-Base interactions energy: -249.387 where: short stacking energy: -111.747 Base-Backbone interact. energy: -0.378 local terms energy: -109.292385 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -329.294138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.294138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.294138 (E_RNA) where: Base-Base interactions energy: -229.616 where: short stacking energy: -98.033 Base-Backbone interact. energy: -0.013 local terms energy: -99.665038 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -335.703497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.703497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.703497 (E_RNA) where: Base-Base interactions energy: -231.579 where: short stacking energy: -89.200 Base-Backbone interact. energy: -0.601 local terms energy: -103.523412 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -277.199427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.199427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.199427 (E_RNA) where: Base-Base interactions energy: -186.815 where: short stacking energy: -84.263 Base-Backbone interact. energy: 2.635 local terms energy: -93.019127 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -207.858290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.858290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.858290 (E_RNA) where: Base-Base interactions energy: -144.932 where: short stacking energy: -65.560 Base-Backbone interact. energy: -0.536 local terms energy: -62.389902 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -138.399568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.399568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.399568 (E_RNA) where: Base-Base interactions energy: -62.277 where: short stacking energy: -38.899 Base-Backbone interact. energy: 1.663 local terms energy: -77.785258 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -385.965321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.965321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.965321 (E_RNA) where: Base-Base interactions energy: -264.342 where: short stacking energy: -103.619 Base-Backbone interact. energy: -0.795 local terms energy: -120.828939 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -33.521 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -371.074077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.074077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.074077 (E_RNA) where: Base-Base interactions energy: -249.388 where: short stacking energy: -107.724 Base-Backbone interact. energy: 0.072 local terms energy: -121.758908 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -372.286834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.286834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.286834 (E_RNA) where: Base-Base interactions energy: -260.603 where: short stacking energy: -121.348 Base-Backbone interact. energy: -0.052 local terms energy: -111.631979 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -371.049437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.049437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.049437 (E_RNA) where: Base-Base interactions energy: -247.865 where: short stacking energy: -103.620 Base-Backbone interact. energy: -0.011 local terms energy: -123.173662 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -352.766490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.766490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.766490 (E_RNA) where: Base-Base interactions energy: -248.625 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.001 local terms energy: -104.140819 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -32.971 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -319.361245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.361245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.361245 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.766 local terms energy: -100.298142 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -322.246009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.246009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.246009 (E_RNA) where: Base-Base interactions energy: -224.463 where: short stacking energy: -88.847 Base-Backbone interact. energy: -0.794 local terms energy: -96.988484 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -279.909943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.909943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.909943 (E_RNA) where: Base-Base interactions energy: -191.426 where: short stacking energy: -72.706 Base-Backbone interact. energy: -0.424 local terms energy: -88.059617 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -216.035416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.035416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.035416 (E_RNA) where: Base-Base interactions energy: -136.094 where: short stacking energy: -68.245 Base-Backbone interact. energy: 0.199 local terms energy: -80.141064 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -118.067618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.067618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.067618 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -26.966 Base-Backbone interact. energy: -0.154 local terms energy: -66.787540 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -386.235846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.235846 (E_RNA) where: Base-Base interactions energy: -266.748 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.315 local terms energy: -119.172354 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -374.958837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.958837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.958837 (E_RNA) where: Base-Base interactions energy: -258.212 where: short stacking energy: -109.162 Base-Backbone interact. energy: -0.843 local terms energy: -115.903591 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -367.014900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.014900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.014900 (E_RNA) where: Base-Base interactions energy: -252.990 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.017 local terms energy: -114.008687 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.884 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: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -381.959242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.959242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.959242 (E_RNA) where: Base-Base interactions energy: -269.599 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.002 local terms energy: -112.358567 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -350.363376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.363376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.363376 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -100.474 Base-Backbone interact. energy: -0.100 local terms energy: -101.531158 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -29.478 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: 268 Temperature: 1.150000 Total energy: -318.301630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.301630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.301630 (E_RNA) where: Base-Base interactions energy: -221.062 where: short stacking energy: -87.324 Base-Backbone interact. energy: -0.163 local terms energy: -97.076421 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -301.995648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.995648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.995648 (E_RNA) where: Base-Base interactions energy: -209.542 where: short stacking energy: -80.934 Base-Backbone interact. energy: -1.321 local terms energy: -91.132477 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -236.370135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.370135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.370135 (E_RNA) where: Base-Base interactions energy: -159.393 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.138 local terms energy: -76.838537 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -238.545024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.545024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.545024 (E_RNA) where: Base-Base interactions energy: -161.850 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.556 local terms energy: -76.138884 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -18.085 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: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -105.746073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.746073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.746073 (E_RNA) where: Base-Base interactions energy: -41.554 where: short stacking energy: -30.398 Base-Backbone interact. energy: -1.437 local terms energy: -62.755556 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -377.035177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.035177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.035177 (E_RNA) where: Base-Base interactions energy: -256.804 where: short stacking energy: -109.052 Base-Backbone interact. energy: 1.072 local terms energy: -121.303310 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -33.989 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -372.698407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.698407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.698407 (E_RNA) where: Base-Base interactions energy: -261.872 where: short stacking energy: -110.730 Base-Backbone interact. energy: -0.760 local terms energy: -110.066041 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -362.599867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.599867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.599867 (E_RNA) where: Base-Base interactions energy: -249.831 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.165 local terms energy: -112.603550 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -366.229847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.229847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.229847 (E_RNA) where: Base-Base interactions energy: -250.466 where: short stacking energy: -106.304 Base-Backbone interact. energy: -0.416 local terms energy: -115.347618 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -353.527585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.527585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.527585 (E_RNA) where: Base-Base interactions energy: -241.196 where: short stacking energy: -99.528 Base-Backbone interact. energy: 0.543 local terms energy: -112.874455 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -311.606568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.606568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.606568 (E_RNA) where: Base-Base interactions energy: -214.064 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.225 local terms energy: -97.318129 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -307.595596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.595596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.595596 (E_RNA) where: Base-Base interactions energy: -210.583 where: short stacking energy: -73.320 Base-Backbone interact. energy: -0.089 local terms energy: -96.924222 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -249.679317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.679317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.679317 (E_RNA) where: Base-Base interactions energy: -164.754 where: short stacking energy: -71.016 Base-Backbone interact. energy: -0.431 local terms energy: -84.494519 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -215.447321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.447321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.447321 (E_RNA) where: Base-Base interactions energy: -132.204 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.144 local terms energy: -83.098769 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -114.307051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.307051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.307051 (E_RNA) where: Base-Base interactions energy: -44.444 where: short stacking energy: -38.535 Base-Backbone interact. energy: -0.392 local terms energy: -69.471251 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -373.244767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.244767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.244767 (E_RNA) where: Base-Base interactions energy: -257.205 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.793 local terms energy: -115.246766 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -29.225 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -381.509144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.509144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.509144 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -111.548 Base-Backbone interact. energy: -1.123 local terms energy: -117.955558 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -33.410 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -375.690687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.690687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.690687 (E_RNA) where: Base-Base interactions energy: -269.502 where: short stacking energy: -120.734 Base-Backbone interact. energy: 0.582 local terms energy: -106.770912 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -363.028417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.028417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.028417 (E_RNA) where: Base-Base interactions energy: -253.172 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.240 local terms energy: -109.616658 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -352.556612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.556612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.556612 (E_RNA) where: Base-Base interactions energy: -243.583 where: short stacking energy: -103.921 Base-Backbone interact. energy: 0.144 local terms energy: -109.117554 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -330.664539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.664539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.664539 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -100.813 Base-Backbone interact. energy: 0.159 local terms energy: -98.526998 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -14.770 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -260.578236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.578236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.578236 (E_RNA) where: Base-Base interactions energy: -172.199 where: short stacking energy: -71.957 Base-Backbone interact. energy: -1.151 local terms energy: -87.227652 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -302.290593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.290593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.290593 (E_RNA) where: Base-Base interactions energy: -206.511 where: short stacking energy: -84.206 Base-Backbone interact. energy: -0.192 local terms energy: -95.587551 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -229.869526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.869526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.869526 (E_RNA) where: Base-Base interactions energy: -152.862 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.375 local terms energy: -76.632420 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -114.364841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.364841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.364841 (E_RNA) where: Base-Base interactions energy: -40.886 where: short stacking energy: -38.406 Base-Backbone interact. energy: -0.142 local terms energy: -73.336647 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -373.913389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.913389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.913389 (E_RNA) where: Base-Base interactions energy: -255.807 where: short stacking energy: -107.758 Base-Backbone interact. energy: -0.018 local terms energy: -118.088015 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -375.998123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.998123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.998123 (E_RNA) where: Base-Base interactions energy: -255.813 where: short stacking energy: -107.543 Base-Backbone interact. energy: 1.023 local terms energy: -121.207953 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -374.978604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.978604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.978604 (E_RNA) where: Base-Base interactions energy: -257.115 where: short stacking energy: -110.300 Base-Backbone interact. energy: -1.280 local terms energy: -116.583623 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -349.608349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.608349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.608349 (E_RNA) where: Base-Base interactions energy: -242.393 where: short stacking energy: -108.803 Base-Backbone interact. energy: -0.090 local terms energy: -107.126124 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -348.057916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.057916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.057916 (E_RNA) where: Base-Base interactions energy: -248.191 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.184 local terms energy: -99.683155 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -30.489 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -253.226332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.226332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.226332 (E_RNA) where: Base-Base interactions energy: -166.913 where: short stacking energy: -79.750 Base-Backbone interact. energy: -0.517 local terms energy: -85.796653 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -334.019922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.019922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.019922 (E_RNA) where: Base-Base interactions energy: -221.363 where: short stacking energy: -95.753 Base-Backbone interact. energy: -0.273 local terms energy: -112.383491 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -18.571 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -299.666490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.666490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.666490 (E_RNA) where: Base-Base interactions energy: -210.156 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.936 local terms energy: -88.574976 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -16.385 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: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -232.935428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.935428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.935428 (E_RNA) where: Base-Base interactions energy: -145.026 where: short stacking energy: -61.291 Base-Backbone interact. energy: -0.312 local terms energy: -87.597508 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -109.476772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.476772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.476772 (E_RNA) where: Base-Base interactions energy: -45.148 where: short stacking energy: -27.530 Base-Backbone interact. energy: 0.443 local terms energy: -64.771982 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -6.195 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -375.716397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.716397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.716397 (E_RNA) where: Base-Base interactions energy: -262.844 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.350 local terms energy: -112.522180 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -32.135 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: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -361.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.949045 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.284 local terms energy: -114.396545 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -29.734 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -362.116217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.116217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.116217 (E_RNA) where: Base-Base interactions energy: -257.111 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.725 local terms energy: -104.279737 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -363.004241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.004241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.004241 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.355 local terms energy: -108.397239 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -342.337563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.337563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.337563 (E_RNA) where: Base-Base interactions energy: -238.379 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.100 local terms energy: -103.858679 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -255.415125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.415125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.415125 (E_RNA) where: Base-Base interactions energy: -169.840 where: short stacking energy: -73.177 Base-Backbone interact. energy: 0.257 local terms energy: -85.831925 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -12.668 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -344.799988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.799988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.799988 (E_RNA) where: Base-Base interactions energy: -237.112 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.423 local terms energy: -107.265128 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -226.275024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.275024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.275024 (E_RNA) where: Base-Base interactions energy: -136.626 where: short stacking energy: -59.428 Base-Backbone interact. energy: -1.902 local terms energy: -87.746885 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -212.555049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.555049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.555049 (E_RNA) where: Base-Base interactions energy: -127.681 where: short stacking energy: -57.689 Base-Backbone interact. energy: -1.085 local terms energy: -83.789214 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -122.604291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.604291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.604291 (E_RNA) where: Base-Base interactions energy: -51.783 where: short stacking energy: -50.976 Base-Backbone interact. energy: -0.119 local terms energy: -70.701987 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -390.286513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.286513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.286513 (E_RNA) where: Base-Base interactions energy: -272.552 where: short stacking energy: -117.004 Base-Backbone interact. energy: -0.001 local terms energy: -117.733535 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -371.484082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.484082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.484082 (E_RNA) where: Base-Base interactions energy: -251.568 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.005 local terms energy: -119.910963 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -379.906661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.906661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.906661 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.004 local terms energy: -120.712953 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -35.481 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -333.956688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.956688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.956688 (E_RNA) where: Base-Base interactions energy: -229.019 where: short stacking energy: -91.165 Base-Backbone interact. energy: -0.716 local terms energy: -104.221745 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -359.354030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.354030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.354030 (E_RNA) where: Base-Base interactions energy: -256.176 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.061 local terms energy: -103.117411 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -347.248646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.248646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.248646 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -100.204 Base-Backbone interact. energy: -0.552 local terms energy: -104.763902 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -20.126 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -246.986195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.986195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.986195 (E_RNA) where: Base-Base interactions energy: -154.006 where: short stacking energy: -70.174 Base-Backbone interact. energy: 0.653 local terms energy: -93.632815 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -218.747988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.747988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.747988 (E_RNA) where: Base-Base interactions energy: -135.880 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.679 local terms energy: -82.188703 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -224.643434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.643434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.643434 (E_RNA) where: Base-Base interactions energy: -142.718 where: short stacking energy: -79.661 Base-Backbone interact. energy: 0.154 local terms energy: -82.079179 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -13.574 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -114.349592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.349592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.349592 (E_RNA) where: Base-Base interactions energy: -42.615 where: short stacking energy: -28.033 Base-Backbone interact. energy: 0.043 local terms energy: -71.777533 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -6.195 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -382.181931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.181931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.181931 (E_RNA) where: Base-Base interactions energy: -266.469 where: short stacking energy: -111.795 Base-Backbone interact. energy: 0.168 local terms energy: -115.880127 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -381.925884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.925884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.925884 (E_RNA) where: Base-Base interactions energy: -261.251 where: short stacking energy: -113.172 Base-Backbone interact. energy: -0.021 local terms energy: -120.654710 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -34.825 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -351.522096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.522096 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -101.891 Base-Backbone interact. energy: -0.530 local terms energy: -101.627526 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -365.654489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.654489 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -113.782 Base-Backbone interact. energy: 0.702 local terms energy: -109.656499 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -352.052347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.052347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.052347 (E_RNA) where: Base-Base interactions energy: -235.874 where: short stacking energy: -102.012 Base-Backbone interact. energy: 0.364 local terms energy: -116.541850 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -350.166943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.166943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.166943 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.003 local terms energy: -108.798809 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -17.183 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: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -285.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.959080 (E_RNA) where: Base-Base interactions energy: -208.664 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.367 local terms energy: -76.927714 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -226.041298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.041298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.041298 (E_RNA) where: Base-Base interactions energy: -142.629 where: short stacking energy: -64.250 Base-Backbone interact. energy: -0.309 local terms energy: -83.104005 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -240.175606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.175606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.175606 (E_RNA) where: Base-Base interactions energy: -168.279 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.203 local terms energy: -71.693731 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -10.287 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -111.892024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.892024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.892024 (E_RNA) where: Base-Base interactions energy: -48.214 where: short stacking energy: -41.949 Base-Backbone interact. energy: 0.304 local terms energy: -63.982122 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -393.666483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.666483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.666483 (E_RNA) where: Base-Base interactions energy: -277.005 where: short stacking energy: -123.656 Base-Backbone interact. energy: 2.322 local terms energy: -118.983482 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -382.273896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.273896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.273896 (E_RNA) where: Base-Base interactions energy: -266.385 where: short stacking energy: -115.973 Base-Backbone interact. energy: 0.263 local terms energy: -116.151685 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -356.743830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.743830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.743830 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -100.546 Base-Backbone interact. energy: -0.225 local terms energy: -106.614910 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -370.004094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.004094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.004094 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -106.609 Base-Backbone interact. energy: -0.838 local terms energy: -115.642852 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -354.685754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.685754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685754 (E_RNA) where: Base-Base interactions energy: -247.163 where: short stacking energy: -103.498 Base-Backbone interact. energy: -0.490 local terms energy: -107.032658 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -349.650513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.650513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.650513 (E_RNA) where: Base-Base interactions energy: -240.518 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.010 local terms energy: -109.123320 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -250.334719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.334719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.334719 (E_RNA) where: Base-Base interactions energy: -162.839 where: short stacking energy: -83.162 Base-Backbone interact. energy: -0.650 local terms energy: -86.845310 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -229.525577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.525577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.525577 (E_RNA) where: Base-Base interactions energy: -147.065 where: short stacking energy: -65.408 Base-Backbone interact. energy: -0.305 local terms energy: -82.155666 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -226.353371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.353371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.353371 (E_RNA) where: Base-Base interactions energy: -148.281 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.451 local terms energy: -77.621544 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -13.631 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -108.790130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.790130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.790130 (E_RNA) where: Base-Base interactions energy: -38.962 where: short stacking energy: -32.972 Base-Backbone interact. energy: 1.114 local terms energy: -70.941875 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -1.718 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -382.364012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.364012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.364012 (E_RNA) where: Base-Base interactions energy: -261.223 where: short stacking energy: -117.795 Base-Backbone interact. energy: 0.962 local terms energy: -122.102555 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -376.567646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.567646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.567646 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.443 local terms energy: -122.865312 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -368.552026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.552026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.552026 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.303 local terms energy: -110.799557 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -32.586 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -355.931230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.931230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.931230 (E_RNA) where: Base-Base interactions energy: -246.003 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.278 local terms energy: -109.649682 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -350.886412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.886412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.886412 (E_RNA) where: Base-Base interactions energy: -242.433 where: short stacking energy: -105.016 Base-Backbone interact. energy: -0.123 local terms energy: -108.330130 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -29.408 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -361.153832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.153832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.153832 (E_RNA) where: Base-Base interactions energy: -246.645 where: short stacking energy: -107.976 Base-Backbone interact. energy: -0.001 local terms energy: -114.506967 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -252.746217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.746217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.746217 (E_RNA) where: Base-Base interactions energy: -169.772 where: short stacking energy: -74.580 Base-Backbone interact. energy: -0.319 local terms energy: -82.655312 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -17.451 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -255.848465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.848465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.848465 (E_RNA) where: Base-Base interactions energy: -157.078 where: short stacking energy: -67.983 Base-Backbone interact. energy: -0.646 local terms energy: -98.123992 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -240.373590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.373590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.373590 (E_RNA) where: Base-Base interactions energy: -161.426 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.089 local terms energy: -78.858394 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -15.776 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: 276 Temperature: 1.350000 Total energy: -107.611053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.611053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.611053 (E_RNA) where: Base-Base interactions energy: -39.785 where: short stacking energy: -36.499 Base-Backbone interact. energy: -1.294 local terms energy: -66.531230 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -388.670346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.670346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.670346 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.001 local terms energy: -120.552574 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -378.041932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.041932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.041932 (E_RNA) where: Base-Base interactions energy: -256.823 where: short stacking energy: -106.692 Base-Backbone interact. energy: -0.626 local terms energy: -120.592377 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.172 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: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -372.861384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.861384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.861384 (E_RNA) where: Base-Base interactions energy: -252.502 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.003 local terms energy: -120.355670 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -375.947095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.947095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.947095 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.497 local terms energy: -118.330691 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -368.353353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.353353 (E_RNA) where: Base-Base interactions energy: -251.406 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.486 local terms energy: -116.461245 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -363.041179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.041179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041179 (E_RNA) where: Base-Base interactions energy: -246.192 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.288 local terms energy: -116.560851 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.375 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -259.536489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.536489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.536489 (E_RNA) where: Base-Base interactions energy: -166.781 where: short stacking energy: -74.969 Base-Backbone interact. energy: -0.509 local terms energy: -92.247301 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -11.350 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -233.521131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.521131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.521131 (E_RNA) where: Base-Base interactions energy: -144.856 where: short stacking energy: -72.167 Base-Backbone interact. energy: 0.672 local terms energy: -89.337191 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -210.878256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.878256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.878256 (E_RNA) where: Base-Base interactions energy: -132.881 where: short stacking energy: -53.517 Base-Backbone interact. energy: -0.130 local terms energy: -77.867025 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -1.986 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: 277 Temperature: 1.350000 Total energy: -125.385233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.385233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.385233 (E_RNA) where: Base-Base interactions energy: -53.339 where: short stacking energy: -41.907 Base-Backbone interact. energy: -0.318 local terms energy: -71.728414 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -387.028527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.028527 (E_RNA) where: Base-Base interactions energy: -267.410 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.292 local terms energy: -119.325840 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -376.579993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.579993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.579993 (E_RNA) where: Base-Base interactions energy: -267.294 where: short stacking energy: -117.690 Base-Backbone interact. energy: 0.025 local terms energy: -109.310979 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -33.558 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: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -360.650663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.650663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.650663 (E_RNA) where: Base-Base interactions energy: -255.335 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.660 local terms energy: -104.655787 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -32.080 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: 278 Temperature: 1.050000 Total energy: -366.542921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.542921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.542921 (E_RNA) where: Base-Base interactions energy: -261.226 where: short stacking energy: -108.615 Base-Backbone interact. energy: -0.128 local terms energy: -105.188789 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -354.614825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.614825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.614825 (E_RNA) where: Base-Base interactions energy: -247.346 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.033 local terms energy: -107.235884 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -352.204217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.204217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.204217 (E_RNA) where: Base-Base interactions energy: -247.581 where: short stacking energy: -106.885 Base-Backbone interact. energy: 0.801 local terms energy: -105.423695 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -253.391964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.391964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.391964 (E_RNA) where: Base-Base interactions energy: -160.116 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.952 local terms energy: -92.323779 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -222.599117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.599117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.599117 (E_RNA) where: Base-Base interactions energy: -130.639 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.079 local terms energy: -91.881262 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -230.509220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.509220 (E_RNA) where: Base-Base interactions energy: -137.582 where: short stacking energy: -78.542 Base-Backbone interact. energy: -0.426 local terms energy: -92.500909 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -19.501 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -120.291804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.291804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.291804 (E_RNA) where: Base-Base interactions energy: -47.535 where: short stacking energy: -47.535 Base-Backbone interact. energy: -0.472 local terms energy: -72.284565 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -393.281639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.281639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.281639 (E_RNA) where: Base-Base interactions energy: -269.790 where: short stacking energy: -122.510 Base-Backbone interact. energy: -0.003 local terms energy: -123.488876 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -376.278876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278876 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.015 local terms energy: -110.743526 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -376.412389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.412389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.412389 (E_RNA) where: Base-Base interactions energy: -264.496 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.049 local terms energy: -111.867672 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -31.573 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: 279 Temperature: 1.050000 Total energy: -373.522567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.522567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.522567 (E_RNA) where: Base-Base interactions energy: -259.203 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.021 local terms energy: -114.298777 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -33.744 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -358.935651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.935651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.935651 (E_RNA) where: Base-Base interactions energy: -243.777 where: short stacking energy: -108.039 Base-Backbone interact. energy: -0.302 local terms energy: -114.856576 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -333.547158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.547158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.547158 (E_RNA) where: Base-Base interactions energy: -238.084 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.077 local terms energy: -95.385673 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -265.029917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.029917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.029917 (E_RNA) where: Base-Base interactions energy: -163.776 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.243 local terms energy: -101.010958 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -13.579 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: 279 Temperature: 1.250000 Total energy: -242.063117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.063117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.063117 (E_RNA) where: Base-Base interactions energy: -153.463 where: short stacking energy: -75.733 Base-Backbone interact. energy: -0.318 local terms energy: -88.281473 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -217.449642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.449642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.449642 (E_RNA) where: Base-Base interactions energy: -128.809 where: short stacking energy: -62.145 Base-Backbone interact. energy: -0.302 local terms energy: -88.338647 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -110.051575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.051575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.051575 (E_RNA) where: Base-Base interactions energy: -44.892 where: short stacking energy: -43.577 Base-Backbone interact. energy: 0.427 local terms energy: -65.586912 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -0.824 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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -386.823311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.823311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.823311 (E_RNA) where: Base-Base interactions energy: -272.263 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.011 local terms energy: -114.549109 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -381.733844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.733844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.733844 (E_RNA) where: Base-Base interactions energy: -262.184 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.161 local terms energy: -119.388215 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -365.404405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.404405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.404405 (E_RNA) where: Base-Base interactions energy: -248.950 where: short stacking energy: -107.651 Base-Backbone interact. energy: 0.017 local terms energy: -116.471628 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -363.105301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.105301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.105301 (E_RNA) where: Base-Base interactions energy: -255.332 where: short stacking energy: -104.881 Base-Backbone interact. energy: -0.018 local terms energy: -107.755453 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -33.115 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -353.595106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.595106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.595106 (E_RNA) where: Base-Base interactions energy: -252.507 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.198 local terms energy: -100.889867 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -330.713746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.713746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.713746 (E_RNA) where: Base-Base interactions energy: -233.069 where: short stacking energy: -84.094 Base-Backbone interact. energy: -0.145 local terms energy: -97.500068 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -11.856 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -261.249190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.249190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.249190 (E_RNA) where: Base-Base interactions energy: -169.875 where: short stacking energy: -83.212 Base-Backbone interact. energy: -0.018 local terms energy: -91.356481 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -10.077 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -263.852251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.852251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.852251 (E_RNA) where: Base-Base interactions energy: -175.977 where: short stacking energy: -78.281 Base-Backbone interact. energy: -1.096 local terms energy: -86.779084 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -8.760 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -244.768263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.768263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.768263 (E_RNA) where: Base-Base interactions energy: -161.294 where: short stacking energy: -75.012 Base-Backbone interact. energy: 1.067 local terms energy: -84.540933 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -130.044163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.044163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.044163 (E_RNA) where: Base-Base interactions energy: -58.219 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.393 local terms energy: -71.431559 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.212 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: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -393.298034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.298034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.298034 (E_RNA) where: Base-Base interactions energy: -269.200 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.620 local terms energy: -123.478106 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -380.664541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.664541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.664541 (E_RNA) where: Base-Base interactions energy: -257.155 where: short stacking energy: -112.467 Base-Backbone interact. energy: -0.042 local terms energy: -123.467387 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -370.422407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.422407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.422407 (E_RNA) where: Base-Base interactions energy: -255.005 where: short stacking energy: -106.845 Base-Backbone interact. energy: -0.203 local terms energy: -115.214225 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -31.279 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: 281 Temperature: 1.050000 Total energy: -379.660960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.660960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.660960 (E_RNA) where: Base-Base interactions energy: -264.027 where: short stacking energy: -119.768 Base-Backbone interact. energy: -0.032 local terms energy: -115.601372 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -364.438671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.438671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.438671 (E_RNA) where: Base-Base interactions energy: -255.675 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.382 local terms energy: -108.381608 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -338.477395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.477395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.477395 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -85.298 Base-Backbone interact. energy: -0.414 local terms energy: -102.718266 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -25.512 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -257.100909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.100909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.100909 (E_RNA) where: Base-Base interactions energy: -176.009 where: short stacking energy: -80.355 Base-Backbone interact. energy: 2.092 local terms energy: -83.184459 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.214 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: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -251.828258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.828258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.828258 (E_RNA) where: Base-Base interactions energy: -160.149 where: short stacking energy: -71.484 Base-Backbone interact. energy: -0.008 local terms energy: -91.670550 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -21.784 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -249.708385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.708385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.708385 (E_RNA) where: Base-Base interactions energy: -171.414 where: short stacking energy: -76.164 Base-Backbone interact. energy: -1.384 local terms energy: -76.910584 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -108.148972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.148972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.148972 (E_RNA) where: Base-Base interactions energy: -37.372 where: short stacking energy: -26.352 Base-Backbone interact. energy: -1.105 local terms energy: -69.672869 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -390.519076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.519076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.519076 (E_RNA) where: Base-Base interactions energy: -269.357 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.066 local terms energy: -121.095983 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -374.521808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.521808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.521808 (E_RNA) where: Base-Base interactions energy: -259.448 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.004 local terms energy: -115.069841 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -361.688034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.688034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.688034 (E_RNA) where: Base-Base interactions energy: -251.012 where: short stacking energy: -109.143 Base-Backbone interact. energy: -0.001 local terms energy: -110.674786 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -18.401 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: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -358.334523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.334523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.334523 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -107.400 Base-Backbone interact. energy: 0.224 local terms energy: -105.054956 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -17.986 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -353.647481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.647481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.647481 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -109.163 Base-Backbone interact. energy: 1.358 local terms energy: -112.789786 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -343.263799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.263799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.263799 (E_RNA) where: Base-Base interactions energy: -238.099 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.022 local terms energy: -105.142841 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.087 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -262.982552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.982552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.982552 (E_RNA) where: Base-Base interactions energy: -167.878 where: short stacking energy: -77.981 Base-Backbone interact. energy: -0.416 local terms energy: -94.688231 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -10.247 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -251.204218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.204218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.204218 (E_RNA) where: Base-Base interactions energy: -167.704 where: short stacking energy: -74.001 Base-Backbone interact. energy: -0.081 local terms energy: -83.418926 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -19.533 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: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -253.789273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.789273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.789273 (E_RNA) where: Base-Base interactions energy: -162.105 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.219 local terms energy: -91.465739 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -115.470653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.470653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.470653 (E_RNA) where: Base-Base interactions energy: -40.146 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.322 local terms energy: -75.002413 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -2.706 tors. eta vs tors. theta energy: -8.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -381.508154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.508154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.508154 (E_RNA) where: Base-Base interactions energy: -255.239 where: short stacking energy: -111.533 Base-Backbone interact. energy: 0.353 local terms energy: -126.621610 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -380.541959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.541959 (E_RNA) where: Base-Base interactions energy: -262.975 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.643 local terms energy: -116.924921 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -368.613002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.613002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.613002 (E_RNA) where: Base-Base interactions energy: -254.306 where: short stacking energy: -102.494 Base-Backbone interact. energy: -0.015 local terms energy: -114.292175 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -356.089655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.089655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.089655 (E_RNA) where: Base-Base interactions energy: -243.117 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.008 local terms energy: -112.964131 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -354.128737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.128737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.128737 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -103.310 Base-Backbone interact. energy: -0.397 local terms energy: -115.305333 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -346.638229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.638229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.638229 (E_RNA) where: Base-Base interactions energy: -239.549 where: short stacking energy: -110.296 Base-Backbone interact. energy: 0.941 local terms energy: -108.029952 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -36.554 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: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -327.329477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.329477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.329477 (E_RNA) where: Base-Base interactions energy: -223.125 where: short stacking energy: -87.472 Base-Backbone interact. energy: -0.665 local terms energy: -103.538837 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -245.032425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.032425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.032425 (E_RNA) where: Base-Base interactions energy: -149.686 where: short stacking energy: -71.060 Base-Backbone interact. energy: -0.105 local terms energy: -95.240847 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -12.720 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -240.895360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.895360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.895360 (E_RNA) where: Base-Base interactions energy: -162.593 where: short stacking energy: -83.656 Base-Backbone interact. energy: -0.313 local terms energy: -77.989250 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -9.845 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -120.534835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.534835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.534835 (E_RNA) where: Base-Base interactions energy: -51.300 where: short stacking energy: -41.786 Base-Backbone interact. energy: -0.127 local terms energy: -69.108307 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -1.565 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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -387.219587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.219587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.219587 (E_RNA) where: Base-Base interactions energy: -273.465 where: short stacking energy: -120.796 Base-Backbone interact. energy: -0.007 local terms energy: -113.747891 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -35.192 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -367.628942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.628942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.628942 (E_RNA) where: Base-Base interactions energy: -254.552 where: short stacking energy: -104.994 Base-Backbone interact. energy: -0.518 local terms energy: -112.558756 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -366.361885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.361885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.361885 (E_RNA) where: Base-Base interactions energy: -253.937 where: short stacking energy: -104.047 Base-Backbone interact. energy: -0.160 local terms energy: -112.264579 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -28.268 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -373.573783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.573783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.573783 (E_RNA) where: Base-Base interactions energy: -260.211 where: short stacking energy: -110.033 Base-Backbone interact. energy: -0.006 local terms energy: -113.356550 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -357.332626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.332626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.332626 (E_RNA) where: Base-Base interactions energy: -247.963 where: short stacking energy: -105.403 Base-Backbone interact. energy: -0.617 local terms energy: -108.753462 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -34.279 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: 284 Temperature: 1.150000 Total energy: -346.989463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.989463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.989463 (E_RNA) where: Base-Base interactions energy: -233.377 where: short stacking energy: -102.579 Base-Backbone interact. energy: -0.727 local terms energy: -112.885646 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -336.335267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.335267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.335267 (E_RNA) where: Base-Base interactions energy: -234.249 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.023 local terms energy: -102.062881 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -15.341 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -263.820211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.820211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.820211 (E_RNA) where: Base-Base interactions energy: -179.243 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.503 local terms energy: -84.073939 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -9.583 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -230.127998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.127998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.127998 (E_RNA) where: Base-Base interactions energy: -148.594 where: short stacking energy: -58.533 Base-Backbone interact. energy: 1.770 local terms energy: -83.303970 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -117.276858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.276858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.276858 (E_RNA) where: Base-Base interactions energy: -45.069 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.880 local terms energy: -71.327039 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -384.312449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.312449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.312449 (E_RNA) where: Base-Base interactions energy: -260.753 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.411 local terms energy: -123.148211 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -34.919 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -375.897769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.897769 (E_RNA) where: Base-Base interactions energy: -262.455 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.002 local terms energy: -113.441117 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -36.410 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -371.493701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.493701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.493701 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -104.957 Base-Backbone interact. energy: -0.161 local terms energy: -114.492012 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -32.957 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -362.905133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.905133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.905133 (E_RNA) where: Base-Base interactions energy: -251.091 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.005 local terms energy: -111.809508 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -358.827196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.827196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.827196 (E_RNA) where: Base-Base interactions energy: -253.232 where: short stacking energy: -101.602 Base-Backbone interact. energy: -0.971 local terms energy: -104.624370 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -365.108483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.108483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.108483 (E_RNA) where: Base-Base interactions energy: -247.103 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.899 local terms energy: -117.106283 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -345.609238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.609238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.609238 (E_RNA) where: Base-Base interactions energy: -239.511 where: short stacking energy: -102.899 Base-Backbone interact. energy: -0.148 local terms energy: -105.950772 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -245.392454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.392454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.392454 (E_RNA) where: Base-Base interactions energy: -164.929 where: short stacking energy: -67.465 Base-Backbone interact. energy: 2.112 local terms energy: -82.575123 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -230.060435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.060435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.060435 (E_RNA) where: Base-Base interactions energy: -141.946 where: short stacking energy: -66.392 Base-Backbone interact. energy: 1.903 local terms energy: -90.016731 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -114.162554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.162554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.162554 (E_RNA) where: Base-Base interactions energy: -46.408 where: short stacking energy: -40.953 Base-Backbone interact. energy: -0.619 local terms energy: -67.135629 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -380.324906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.324906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.324906 (E_RNA) where: Base-Base interactions energy: -258.101 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.843 local terms energy: -121.381446 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -384.446688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.446688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.446688 (E_RNA) where: Base-Base interactions energy: -262.960 where: short stacking energy: -105.205 Base-Backbone interact. energy: -0.454 local terms energy: -121.032808 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -381.501675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.501675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.501675 (E_RNA) where: Base-Base interactions energy: -270.177 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.315 local terms energy: -111.009441 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -33.102 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -378.892595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.892595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.892595 (E_RNA) where: Base-Base interactions energy: -267.636 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.011 local terms energy: -111.245355 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -359.291384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.291384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.291384 (E_RNA) where: Base-Base interactions energy: -244.912 where: short stacking energy: -106.685 Base-Backbone interact. energy: -0.290 local terms energy: -114.090093 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -32.272 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -346.713579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.713579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.713579 (E_RNA) where: Base-Base interactions energy: -233.392 where: short stacking energy: -95.180 Base-Backbone interact. energy: 0.248 local terms energy: -113.569121 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -346.708642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.708642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.708642 (E_RNA) where: Base-Base interactions energy: -246.125 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.099 local terms energy: -100.484926 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -243.445807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.445807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.445807 (E_RNA) where: Base-Base interactions energy: -166.028 where: short stacking energy: -72.117 Base-Backbone interact. energy: -0.445 local terms energy: -76.973246 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -187.577032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.577032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.577032 (E_RNA) where: Base-Base interactions energy: -119.497 where: short stacking energy: -50.813 Base-Backbone interact. energy: -1.042 local terms energy: -67.038025 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -107.026320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.026320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.026320 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -31.759 Base-Backbone interact. energy: -0.691 local terms energy: -68.106668 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -9.891 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: 0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -382.429085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.429085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.429085 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -102.290 Base-Backbone interact. energy: -0.006 local terms energy: -122.141626 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -382.393857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.393857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.393857 (E_RNA) where: Base-Base interactions energy: -259.062 where: short stacking energy: -109.630 Base-Backbone interact. energy: -0.008 local terms energy: -123.323813 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -377.962693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.962693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.962693 (E_RNA) where: Base-Base interactions energy: -256.937 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.862 local terms energy: -120.164102 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -358.386026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.386026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.386026 (E_RNA) where: Base-Base interactions energy: -248.751 where: short stacking energy: -105.957 Base-Backbone interact. energy: -0.293 local terms energy: -109.342029 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -376.618569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.618569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.618569 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.216 local terms energy: -114.491865 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -353.302216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.302216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.302216 (E_RNA) where: Base-Base interactions energy: -243.244 where: short stacking energy: -99.613 Base-Backbone interact. energy: -2.115 local terms energy: -107.943224 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -33.104 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: 287 Temperature: 1.200000 Total energy: -336.716065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.716065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.716065 (E_RNA) where: Base-Base interactions energy: -229.920 where: short stacking energy: -94.434 Base-Backbone interact. energy: 0.203 local terms energy: -106.999000 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -248.354591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.354591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.354591 (E_RNA) where: Base-Base interactions energy: -166.473 where: short stacking energy: -68.730 Base-Backbone interact. energy: 0.064 local terms energy: -81.945030 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -197.695553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.695553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.695553 (E_RNA) where: Base-Base interactions energy: -114.275 where: short stacking energy: -52.188 Base-Backbone interact. energy: 0.253 local terms energy: -83.672967 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -14.599 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: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -112.324138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.324138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.324138 (E_RNA) where: Base-Base interactions energy: -46.659 where: short stacking energy: -41.126 Base-Backbone interact. energy: 2.003 local terms energy: -67.668351 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -1.557 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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -382.677745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.677745 (E_RNA) where: Base-Base interactions energy: -264.715 where: short stacking energy: -115.046 Base-Backbone interact. energy: 0.055 local terms energy: -118.017704 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -374.400368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.400368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.400368 (E_RNA) where: Base-Base interactions energy: -265.602 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.007 local terms energy: -108.792107 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -34.239 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -366.557282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.557282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.557282 (E_RNA) where: Base-Base interactions energy: -249.413 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.360 local terms energy: -116.784582 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -370.709966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.709966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.709966 (E_RNA) where: Base-Base interactions energy: -253.728 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.004 local terms energy: -116.977882 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -355.183643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.183643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.183643 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -99.147 Base-Backbone interact. energy: -2.085 local terms energy: -112.328493 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -334.508811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.508811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.508811 (E_RNA) where: Base-Base interactions energy: -234.819 where: short stacking energy: -94.049 Base-Backbone interact. energy: -0.045 local terms energy: -99.644665 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -357.984770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.984770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.984770 (E_RNA) where: Base-Base interactions energy: -247.062 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.320 local terms energy: -110.602687 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -34.819 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -223.207115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.207115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.207115 (E_RNA) where: Base-Base interactions energy: -147.890 where: short stacking energy: -78.189 Base-Backbone interact. energy: -0.055 local terms energy: -75.261307 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -216.884880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.884880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.884880 (E_RNA) where: Base-Base interactions energy: -145.148 where: short stacking energy: -59.897 Base-Backbone interact. energy: -0.383 local terms energy: -71.353536 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -111.687330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.687330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.687330 (E_RNA) where: Base-Base interactions energy: -45.925 where: short stacking energy: -39.600 Base-Backbone interact. energy: -0.407 local terms energy: -65.355232 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -384.068186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.068186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.068186 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.001 local terms energy: -122.286661 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -371.213553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.213553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.213553 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.370 local terms energy: -112.361343 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -359.630076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.630076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.630076 (E_RNA) where: Base-Base interactions energy: -248.228 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.569 local terms energy: -110.832340 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -28.677 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: 289 Temperature: 1.050000 Total energy: -359.112656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.112656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.112656 (E_RNA) where: Base-Base interactions energy: -241.739 where: short stacking energy: -113.654 Base-Backbone interact. energy: 1.747 local terms energy: -119.120461 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -362.320897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.320897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.320897 (E_RNA) where: Base-Base interactions energy: -253.855 where: short stacking energy: -109.626 Base-Backbone interact. energy: -0.202 local terms energy: -108.263388 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -27.782 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -360.092581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.092581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.092581 (E_RNA) where: Base-Base interactions energy: -253.847 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.471 local terms energy: -105.773776 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -328.541286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.541286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.541286 (E_RNA) where: Base-Base interactions energy: -231.123 where: short stacking energy: -87.959 Base-Backbone interact. energy: -0.173 local terms energy: -97.244888 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -258.317244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.317244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.317244 (E_RNA) where: Base-Base interactions energy: -163.110 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.067 local terms energy: -95.140900 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -236.713966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.713966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.713966 (E_RNA) where: Base-Base interactions energy: -157.919 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.344 local terms energy: -78.450650 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -119.042306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.042306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.042306 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -40.285 Base-Backbone interact. energy: -0.071 local terms energy: -74.128069 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -386.781543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.781543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.781543 (E_RNA) where: Base-Base interactions energy: -263.084 where: short stacking energy: -105.912 Base-Backbone interact. energy: -0.099 local terms energy: -123.598355 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -34.513 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -376.488791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.488791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.488791 (E_RNA) where: Base-Base interactions energy: -256.419 where: short stacking energy: -111.901 Base-Backbone interact. energy: -0.710 local terms energy: -119.359198 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -34.921 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -380.018185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.018185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.018185 (E_RNA) where: Base-Base interactions energy: -259.570 where: short stacking energy: -109.025 Base-Backbone interact. energy: -0.899 local terms energy: -119.549268 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -356.259505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.259505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.259505 (E_RNA) where: Base-Base interactions energy: -245.513 where: short stacking energy: -102.242 Base-Backbone interact. energy: -0.782 local terms energy: -109.964464 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -357.925292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.925292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.925292 (E_RNA) where: Base-Base interactions energy: -253.427 where: short stacking energy: -113.082 Base-Backbone interact. energy: -0.547 local terms energy: -103.951696 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -346.455223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.455223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.455223 (E_RNA) where: Base-Base interactions energy: -239.876 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.157 local terms energy: -106.422326 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -28.952 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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -340.996747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.996747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.996747 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -107.608 Base-Backbone interact. energy: -0.005 local terms energy: -101.737113 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -34.327 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -260.171699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.171699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.171699 (E_RNA) where: Base-Base interactions energy: -179.969 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.864 local terms energy: -79.339180 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -217.467828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.467828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.467828 (E_RNA) where: Base-Base interactions energy: -140.479 where: short stacking energy: -69.646 Base-Backbone interact. energy: -0.856 local terms energy: -76.132612 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -10.435 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: 290 Temperature: 1.350000 Total energy: -108.016284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.016284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.016284 (E_RNA) where: Base-Base interactions energy: -48.471 where: short stacking energy: -39.538 Base-Backbone interact. energy: 1.281 local terms energy: -60.826193 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -381.532739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.532739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.532739 (E_RNA) where: Base-Base interactions energy: -259.152 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.533 local terms energy: -121.847838 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -34.949 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -375.298588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.298588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.298588 (E_RNA) where: Base-Base interactions energy: -262.580 where: short stacking energy: -108.287 Base-Backbone interact. energy: 2.060 local terms energy: -114.778613 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -367.761109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.761109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.761109 (E_RNA) where: Base-Base interactions energy: -258.248 where: short stacking energy: -110.347 Base-Backbone interact. energy: -0.001 local terms energy: -109.512824 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -362.165288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.165288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.165288 (E_RNA) where: Base-Base interactions energy: -254.739 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.348 local terms energy: -107.077987 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -12.601 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -346.615068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.615068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.615068 (E_RNA) where: Base-Base interactions energy: -234.266 where: short stacking energy: -100.650 Base-Backbone interact. energy: -0.575 local terms energy: -111.774570 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -359.489869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.489869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.489869 (E_RNA) where: Base-Base interactions energy: -247.203 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.282 local terms energy: -112.004929 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -31.715 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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -336.797974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.797974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.797974 (E_RNA) where: Base-Base interactions energy: -230.327 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.594 local terms energy: -105.877632 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -32.483 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: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -226.343014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.343014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.343014 (E_RNA) where: Base-Base interactions energy: -141.682 where: short stacking energy: -52.997 Base-Backbone interact. energy: 0.773 local terms energy: -85.433704 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -16.744 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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -187.695673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.695673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.695673 (E_RNA) where: Base-Base interactions energy: -114.802 where: short stacking energy: -61.955 Base-Backbone interact. energy: -0.640 local terms energy: -72.253834 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -106.139569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.139569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.139569 (E_RNA) where: Base-Base interactions energy: -39.529 where: short stacking energy: -30.514 Base-Backbone interact. energy: -0.092 local terms energy: -66.518850 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -376.478852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.478852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.478852 (E_RNA) where: Base-Base interactions energy: -270.236 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.005 local terms energy: -106.237699 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -32.366 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -370.081189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.081189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.081189 (E_RNA) where: Base-Base interactions energy: -249.276 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.826 local terms energy: -119.979128 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -367.703346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.703346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.703346 (E_RNA) where: Base-Base interactions energy: -254.250 where: short stacking energy: -107.160 Base-Backbone interact. energy: -0.053 local terms energy: -113.400163 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -33.401 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -368.219335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.219335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.219335 (E_RNA) where: Base-Base interactions energy: -252.151 where: short stacking energy: -117.605 Base-Backbone interact. energy: -0.127 local terms energy: -115.940811 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -354.579352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.579352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.579352 (E_RNA) where: Base-Base interactions energy: -238.945 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.335 local terms energy: -115.299382 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -343.703682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.703682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.703682 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -95.872 Base-Backbone interact. energy: -0.032 local terms energy: -100.781439 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -337.120796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.120796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.120796 (E_RNA) where: Base-Base interactions energy: -241.852 where: short stacking energy: -101.835 Base-Backbone interact. energy: -0.005 local terms energy: -95.263826 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -31.466 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -229.388327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.388327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.388327 (E_RNA) where: Base-Base interactions energy: -149.355 where: short stacking energy: -67.614 Base-Backbone interact. energy: -0.231 local terms energy: -79.802291 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -226.919293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.919293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.919293 (E_RNA) where: Base-Base interactions energy: -146.919 where: short stacking energy: -65.255 Base-Backbone interact. energy: -0.419 local terms energy: -79.582134 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -15.587 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -123.063175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.063175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.063175 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -36.778 Base-Backbone interact. energy: -1.007 local terms energy: -71.904909 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -6.012 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -388.596301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.596301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.596301 (E_RNA) where: Base-Base interactions energy: -272.876 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.523 local terms energy: -115.197554 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -377.241591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.241591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.241591 (E_RNA) where: Base-Base interactions energy: -258.399 where: short stacking energy: -104.961 Base-Backbone interact. energy: -0.021 local terms energy: -118.821655 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -33.983 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -378.058458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.058458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.058458 (E_RNA) where: Base-Base interactions energy: -259.556 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.001 local terms energy: -118.501182 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -354.256899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.256899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.256899 (E_RNA) where: Base-Base interactions energy: -238.334 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.310 local terms energy: -115.613267 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -355.062793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.062793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.062793 (E_RNA) where: Base-Base interactions energy: -240.006 where: short stacking energy: -99.925 Base-Backbone interact. energy: -0.240 local terms energy: -114.816697 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -32.717 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -360.181167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.181167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.181167 (E_RNA) where: Base-Base interactions energy: -250.177 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.328 local terms energy: -109.676638 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -33.769 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -329.357600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.357600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.357600 (E_RNA) where: Base-Base interactions energy: -239.076 where: short stacking energy: -91.740 Base-Backbone interact. energy: -0.913 local terms energy: -89.368297 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -248.965898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.965898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.965898 (E_RNA) where: Base-Base interactions energy: -167.945 where: short stacking energy: -75.144 Base-Backbone interact. energy: -0.433 local terms energy: -80.588296 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -17.189 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: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -227.754652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.754652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.754652 (E_RNA) where: Base-Base interactions energy: -154.158 where: short stacking energy: -69.413 Base-Backbone interact. energy: 1.105 local terms energy: -74.701315 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -10.791 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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -97.167476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.167476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.167476 (E_RNA) where: Base-Base interactions energy: -43.447 where: short stacking energy: -33.840 Base-Backbone interact. energy: -0.747 local terms energy: -52.973909 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -397.125699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.125699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.125699 (E_RNA) where: Base-Base interactions energy: -276.879 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.478 local terms energy: -119.769025 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -376.594148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.594148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.594148 (E_RNA) where: Base-Base interactions energy: -270.085 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.651 local terms energy: -105.858239 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -376.062135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.062135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.062135 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -113.967 Base-Backbone interact. energy: 0.791 local terms energy: -120.978596 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -362.155074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.155074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.155074 (E_RNA) where: Base-Base interactions energy: -245.077 where: short stacking energy: -105.414 Base-Backbone interact. energy: -0.002 local terms energy: -117.076228 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -370.413198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.413198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.413198 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -105.782 Base-Backbone interact. energy: 0.449 local terms energy: -115.557361 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -344.633778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.633778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.633778 (E_RNA) where: Base-Base interactions energy: -236.794 where: short stacking energy: -105.241 Base-Backbone interact. energy: -0.007 local terms energy: -107.833253 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -27.412 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: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -348.347648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.347648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.347648 (E_RNA) where: Base-Base interactions energy: -253.763 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.162 local terms energy: -94.422148 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -250.848185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.848185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.848185 (E_RNA) where: Base-Base interactions energy: -153.769 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.393 local terms energy: -96.686284 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -220.503404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.503404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.503404 (E_RNA) where: Base-Base interactions energy: -137.876 where: short stacking energy: -61.260 Base-Backbone interact. energy: -0.371 local terms energy: -82.256795 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -114.355304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.355304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.355304 (E_RNA) where: Base-Base interactions energy: -43.526 where: short stacking energy: -41.496 Base-Backbone interact. energy: 0.362 local terms energy: -71.191476 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -381.957684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.957684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.957684 (E_RNA) where: Base-Base interactions energy: -272.737 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.003 local terms energy: -109.217811 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -370.526440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.526440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.526440 (E_RNA) where: Base-Base interactions energy: -251.261 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.423 local terms energy: -118.843180 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -30.825 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: 295 Temperature: 1.000000 Total energy: -370.111818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.111818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.111818 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -110.658 Base-Backbone interact. energy: -0.039 local terms energy: -111.577983 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -365.080212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.080212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.080212 (E_RNA) where: Base-Base interactions energy: -252.311 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.282 local terms energy: -112.487317 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -348.682150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.682150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.682150 (E_RNA) where: Base-Base interactions energy: -249.853 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.083 local terms energy: -98.745379 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -337.050914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.050914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.050914 (E_RNA) where: Base-Base interactions energy: -237.608 where: short stacking energy: -93.862 Base-Backbone interact. energy: -0.984 local terms energy: -98.459362 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -325.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.313990 (E_RNA) where: Base-Base interactions energy: -228.376 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.630 local terms energy: -96.307110 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -17.888 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -223.658664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.658664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.658664 (E_RNA) where: Base-Base interactions energy: -137.010 where: short stacking energy: -65.383 Base-Backbone interact. energy: -1.627 local terms energy: -85.022215 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -10.299 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -225.025616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.025616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.025616 (E_RNA) where: Base-Base interactions energy: -132.587 where: short stacking energy: -64.444 Base-Backbone interact. energy: -0.005 local terms energy: -92.433549 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -113.499054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.499054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.499054 (E_RNA) where: Base-Base interactions energy: -47.774 where: short stacking energy: -32.145 Base-Backbone interact. energy: 0.868 local terms energy: -66.593513 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -393.256339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.256339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.256339 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -119.100 Base-Backbone interact. energy: 0.296 local terms energy: -125.159972 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -36.660 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -381.104286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.104286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104286 (E_RNA) where: Base-Base interactions energy: -256.741 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.008 local terms energy: -124.355499 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -367.597188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.597188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.597188 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.160 local terms energy: -117.921067 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -359.718010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.718010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.718010 (E_RNA) where: Base-Base interactions energy: -260.078 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.074 local terms energy: -99.565898 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -28.423 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -347.724249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.724249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.724249 (E_RNA) where: Base-Base interactions energy: -243.424 where: short stacking energy: -99.004 Base-Backbone interact. energy: -0.284 local terms energy: -104.015745 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -14.758 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -331.111930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.111930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.111930 (E_RNA) where: Base-Base interactions energy: -242.419 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.060 local terms energy: -88.632658 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -227.504961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.504961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.504961 (E_RNA) where: Base-Base interactions energy: -146.162 where: short stacking energy: -67.382 Base-Backbone interact. energy: 0.557 local terms energy: -81.900021 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -317.531369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.531369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.531369 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -84.427 Base-Backbone interact. energy: -0.524 local terms energy: -94.983892 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -21.208 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: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -208.526286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.526286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.526286 (E_RNA) where: Base-Base interactions energy: -126.119 where: short stacking energy: -66.710 Base-Backbone interact. energy: -0.031 local terms energy: -82.376048 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -13.211 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -105.478279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.478279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.478279 (E_RNA) where: Base-Base interactions energy: -40.746 where: short stacking energy: -37.157 Base-Backbone interact. energy: -0.516 local terms energy: -64.216082 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -393.253343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.253343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.253343 (E_RNA) where: Base-Base interactions energy: -274.284 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.316 local terms energy: -118.653734 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -36.480 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -374.432728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.432728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.432728 (E_RNA) where: Base-Base interactions energy: -265.754 where: short stacking energy: -116.484 Base-Backbone interact. energy: -0.000 local terms energy: -108.678191 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -369.329459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.329459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.329459 (E_RNA) where: Base-Base interactions energy: -249.906 where: short stacking energy: -103.822 Base-Backbone interact. energy: -0.013 local terms energy: -119.410339 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -32.827 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -361.664298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.664298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.664298 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -103.782 Base-Backbone interact. energy: -0.564 local terms energy: -108.155061 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -337.684554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.684554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.684554 (E_RNA) where: Base-Base interactions energy: -233.957 where: short stacking energy: -93.439 Base-Backbone interact. energy: -0.942 local terms energy: -102.785382 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -17.894 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -342.738399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.738399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.738399 (E_RNA) where: Base-Base interactions energy: -243.321 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.526 local terms energy: -98.891534 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -33.721 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: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -249.261213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.261213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.261213 (E_RNA) where: Base-Base interactions energy: -173.908 where: short stacking energy: -71.187 Base-Backbone interact. energy: 0.633 local terms energy: -75.985663 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -323.030942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.030942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.030942 (E_RNA) where: Base-Base interactions energy: -231.632 where: short stacking energy: -94.301 Base-Backbone interact. energy: 0.240 local terms energy: -91.638763 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -28.053 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -200.080137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.080137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.080137 (E_RNA) where: Base-Base interactions energy: -116.562 where: short stacking energy: -48.977 Base-Backbone interact. energy: -0.187 local terms energy: -83.331934 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -101.868542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.868542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.868542 (E_RNA) where: Base-Base interactions energy: -47.803 where: short stacking energy: -37.931 Base-Backbone interact. energy: -0.341 local terms energy: -53.724644 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -9.597 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: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -376.234340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.234340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.234340 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -109.963 Base-Backbone interact. energy: -0.239 local terms energy: -115.569024 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -378.951278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.951278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.951278 (E_RNA) where: Base-Base interactions energy: -256.584 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.492 local terms energy: -121.875479 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -364.670324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.670324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.670324 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -101.994 Base-Backbone interact. energy: -0.744 local terms energy: -117.062687 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -356.860760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.860760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.860760 (E_RNA) where: Base-Base interactions energy: -245.648 where: short stacking energy: -103.420 Base-Backbone interact. energy: -0.447 local terms energy: -110.766589 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -32.606 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: 298 Temperature: 1.100000 Total energy: -351.769526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.769526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.769526 (E_RNA) where: Base-Base interactions energy: -240.677 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.007 local terms energy: -111.086260 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -334.887884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.887884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.887884 (E_RNA) where: Base-Base interactions energy: -241.856 where: short stacking energy: -93.790 Base-Backbone interact. energy: -0.273 local terms energy: -92.759004 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -319.761069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.761069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.761069 (E_RNA) where: Base-Base interactions energy: -217.860 where: short stacking energy: -86.043 Base-Backbone interact. energy: -0.447 local terms energy: -101.453881 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.273 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -254.127225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.127225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.127225 (E_RNA) where: Base-Base interactions energy: -171.598 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.097 local terms energy: -82.432421 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -192.749438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.749438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.749438 (E_RNA) where: Base-Base interactions energy: -118.038 where: short stacking energy: -55.883 Base-Backbone interact. energy: -0.424 local terms energy: -74.286841 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -109.888501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.888501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.888501 (E_RNA) where: Base-Base interactions energy: -47.705 where: short stacking energy: -42.174 Base-Backbone interact. energy: -0.177 local terms energy: -62.006662 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -13.294 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -377.608840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.608840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.608840 (E_RNA) where: Base-Base interactions energy: -256.209 where: short stacking energy: -108.572 Base-Backbone interact. energy: -1.248 local terms energy: -120.151776 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -382.023639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.023639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.023639 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -112.102 Base-Backbone interact. energy: 0.279 local terms energy: -114.275416 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -34.610 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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -371.893063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.893063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.893063 (E_RNA) where: Base-Base interactions energy: -256.472 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.002 local terms energy: -115.418743 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -364.561447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.561447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.561447 (E_RNA) where: Base-Base interactions energy: -241.605 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.005 local terms energy: -122.951678 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -350.609323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.609323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.609323 (E_RNA) where: Base-Base interactions energy: -256.917 where: short stacking energy: -94.825 Base-Backbone interact. energy: 0.631 local terms energy: -94.323328 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -336.535172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.535172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.535172 (E_RNA) where: Base-Base interactions energy: -231.721 where: short stacking energy: -96.441 Base-Backbone interact. energy: 0.563 local terms energy: -105.377486 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -9.484 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: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -338.196931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.196931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.196931 (E_RNA) where: Base-Base interactions energy: -243.033 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.469 local terms energy: -94.694933 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.976 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -211.046689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.046689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.046689 (E_RNA) where: Base-Base interactions energy: -134.231 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.859 local terms energy: -75.956492 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -241.220164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.220164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.220164 (E_RNA) where: Base-Base interactions energy: -170.415 where: short stacking energy: -69.296 Base-Backbone interact. energy: -0.408 local terms energy: -70.396814 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -100.036789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.036789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.036789 (E_RNA) where: Base-Base interactions energy: -37.411 where: short stacking energy: -25.238 Base-Backbone interact. energy: -1.631 local terms energy: -60.994775 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: 8.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -378.105364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.105364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.105364 (E_RNA) where: Base-Base interactions energy: -258.768 where: short stacking energy: -106.362 Base-Backbone interact. energy: -0.322 local terms energy: -119.015503 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -386.465857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.465857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.465857 (E_RNA) where: Base-Base interactions energy: -271.050 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.012 local terms energy: -115.403210 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -369.101892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.101892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.101892 (E_RNA) where: Base-Base interactions energy: -255.064 where: short stacking energy: -110.953 Base-Backbone interact. energy: -0.038 local terms energy: -114.000084 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -31.198 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -359.340142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.340142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.340142 (E_RNA) where: Base-Base interactions energy: -242.075 where: short stacking energy: -99.506 Base-Backbone interact. energy: 0.679 local terms energy: -117.944334 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -347.207101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.207101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.207101 (E_RNA) where: Base-Base interactions energy: -247.401 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.458 local terms energy: -99.348437 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -328.554633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.554633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.554633 (E_RNA) where: Base-Base interactions energy: -232.925 where: short stacking energy: -86.908 Base-Backbone interact. energy: -0.809 local terms energy: -94.821523 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -334.451541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.451541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.451541 (E_RNA) where: Base-Base interactions energy: -237.173 where: short stacking energy: -97.685 Base-Backbone interact. energy: -0.593 local terms energy: -96.685809 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -25.557 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -222.057486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.057486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.057486 (E_RNA) where: Base-Base interactions energy: -128.049 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.433 local terms energy: -93.575504 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -231.578141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.578141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.578141 (E_RNA) where: Base-Base interactions energy: -156.757 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.348 local terms energy: -74.473073 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -100.536587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.536587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.536587 (E_RNA) where: Base-Base interactions energy: -29.566 where: short stacking energy: -27.070 Base-Backbone interact. energy: -1.187 local terms energy: -69.783673 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -1.247 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -378.125299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.125299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.125299 (E_RNA) where: Base-Base interactions energy: -257.501 where: short stacking energy: -107.491 Base-Backbone interact. energy: -1.039 local terms energy: -119.585624 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -370.352785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.352785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.352785 (E_RNA) where: Base-Base interactions energy: -253.834 where: short stacking energy: -102.216 Base-Backbone interact. energy: -0.007 local terms energy: -116.512075 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -363.866329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.866329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.866329 (E_RNA) where: Base-Base interactions energy: -252.428 where: short stacking energy: -106.437 Base-Backbone interact. energy: 0.030 local terms energy: -111.467609 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -34.759 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: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -357.835363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.835363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.835363 (E_RNA) where: Base-Base interactions energy: -247.165 where: short stacking energy: -97.711 Base-Backbone interact. energy: -1.149 local terms energy: -109.521004 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -342.088948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.088948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.088948 (E_RNA) where: Base-Base interactions energy: -243.007 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.216 local terms energy: -98.866200 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -346.772413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.772413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.772413 (E_RNA) where: Base-Base interactions energy: -240.545 where: short stacking energy: -107.087 Base-Backbone interact. energy: -0.162 local terms energy: -106.064706 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -330.730700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.730700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.730700 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.625 local terms energy: -99.187129 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -14.339 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -242.010742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.010742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.010742 (E_RNA) where: Base-Base interactions energy: -159.762 where: short stacking energy: -64.150 Base-Backbone interact. energy: 0.245 local terms energy: -82.494042 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -225.861229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.861229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.861229 (E_RNA) where: Base-Base interactions energy: -145.779 where: short stacking energy: -63.119 Base-Backbone interact. energy: -0.564 local terms energy: -79.517901 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -5.816 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -103.317540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.317540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.317540 (E_RNA) where: Base-Base interactions energy: -34.692 where: short stacking energy: -31.295 Base-Backbone interact. energy: -0.561 local terms energy: -68.065090 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: 3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -385.550342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.550342 (E_RNA) where: Base-Base interactions energy: -265.751 where: short stacking energy: -118.357 Base-Backbone interact. energy: -0.209 local terms energy: -119.590569 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -367.010759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.010759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.010759 (E_RNA) where: Base-Base interactions energy: -255.520 where: short stacking energy: -105.495 Base-Backbone interact. energy: -0.245 local terms energy: -111.245957 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -366.791536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.791536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.791536 (E_RNA) where: Base-Base interactions energy: -254.793 where: short stacking energy: -97.657 Base-Backbone interact. energy: -0.584 local terms energy: -111.415240 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -357.358536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.358536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.358536 (E_RNA) where: Base-Base interactions energy: -240.286 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.001 local terms energy: -117.072054 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -349.340815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.340815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.340815 (E_RNA) where: Base-Base interactions energy: -231.730 where: short stacking energy: -98.890 Base-Backbone interact. energy: 0.415 local terms energy: -118.025603 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -344.807133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.807133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.807133 (E_RNA) where: Base-Base interactions energy: -243.836 where: short stacking energy: -101.851 Base-Backbone interact. energy: 0.470 local terms energy: -101.441393 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -33.514 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: 302 Temperature: 1.200000 Total energy: -327.406540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.406540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.406540 (E_RNA) where: Base-Base interactions energy: -226.333 where: short stacking energy: -92.785 Base-Backbone interact. energy: -1.118 local terms energy: -99.955260 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -249.644141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.644141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.644141 (E_RNA) where: Base-Base interactions energy: -164.196 where: short stacking energy: -83.047 Base-Backbone interact. energy: -0.070 local terms energy: -85.379020 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -244.155013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.155013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.155013 (E_RNA) where: Base-Base interactions energy: -149.952 where: short stacking energy: -66.674 Base-Backbone interact. energy: -0.888 local terms energy: -93.315389 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -111.632563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.632563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.632563 (E_RNA) where: Base-Base interactions energy: -39.212 where: short stacking energy: -36.846 Base-Backbone interact. energy: -0.227 local terms energy: -72.193601 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -373.790009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.790009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.790009 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.887 local terms energy: -124.451804 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -378.411054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.411054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.411054 (E_RNA) where: Base-Base interactions energy: -257.647 where: short stacking energy: -109.074 Base-Backbone interact. energy: -0.407 local terms energy: -120.357358 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -368.652350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.652350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.652350 (E_RNA) where: Base-Base interactions energy: -248.931 where: short stacking energy: -105.585 Base-Backbone interact. energy: -0.456 local terms energy: -119.265093 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -367.321685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.321685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.321685 (E_RNA) where: Base-Base interactions energy: -258.206 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.392 local terms energy: -108.724246 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -36.251 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: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -347.483785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.483785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.483785 (E_RNA) where: Base-Base interactions energy: -237.070 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.101 local terms energy: -110.312873 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -27.778 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -335.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.153991 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.772 Base-Backbone interact. energy: -0.089 local terms energy: -106.300540 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -19.307 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: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -311.752476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.752476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.752476 (E_RNA) where: Base-Base interactions energy: -220.095 where: short stacking energy: -89.632 Base-Backbone interact. energy: -0.710 local terms energy: -90.947755 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -255.718027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.718027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.718027 (E_RNA) where: Base-Base interactions energy: -174.177 where: short stacking energy: -72.910 Base-Backbone interact. energy: -0.478 local terms energy: -81.063007 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -237.220929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.220929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.220929 (E_RNA) where: Base-Base interactions energy: -158.158 where: short stacking energy: -72.748 Base-Backbone interact. energy: -0.473 local terms energy: -78.589577 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -104.924120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.924120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.924120 (E_RNA) where: Base-Base interactions energy: -35.312 where: short stacking energy: -35.035 Base-Backbone interact. energy: -0.828 local terms energy: -68.784323 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -385.658130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.658130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.658130 (E_RNA) where: Base-Base interactions energy: -268.483 where: short stacking energy: -112.294 Base-Backbone interact. energy: -1.067 local terms energy: -116.107379 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -33.547 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: 304 Temperature: 0.950000 Total energy: -373.342567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.342567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.342567 (E_RNA) where: Base-Base interactions energy: -267.043 where: short stacking energy: -112.423 Base-Backbone interact. energy: -0.609 local terms energy: -105.690745 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -30.303 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -366.665054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.665054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.665054 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.110 local terms energy: -105.791509 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -367.107208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.107208 (E_RNA) where: Base-Base interactions energy: -246.809 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.235 local terms energy: -120.063499 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -357.759905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.759905 (E_RNA) where: Base-Base interactions energy: -246.005 where: short stacking energy: -105.019 Base-Backbone interact. energy: -0.498 local terms energy: -111.256992 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -13.858 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -341.322175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.322175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322175 (E_RNA) where: Base-Base interactions energy: -236.194 where: short stacking energy: -97.206 Base-Backbone interact. energy: -0.865 local terms energy: -104.262837 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -332.383016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.383016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.383016 (E_RNA) where: Base-Base interactions energy: -223.815 where: short stacking energy: -82.101 Base-Backbone interact. energy: -0.026 local terms energy: -108.541895 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -27.575 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: 304 Temperature: 1.250000 Total energy: -238.954497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.954497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.954497 (E_RNA) where: Base-Base interactions energy: -145.754 where: short stacking energy: -63.757 Base-Backbone interact. energy: -1.054 local terms energy: -92.146318 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -209.518424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.518424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.518424 (E_RNA) where: Base-Base interactions energy: -131.440 where: short stacking energy: -50.540 Base-Backbone interact. energy: 0.022 local terms energy: -78.099947 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -105.947135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.947135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947135 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -33.227 Base-Backbone interact. energy: -1.009 local terms energy: -65.826558 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -2.582 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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -395.219414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.219414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.219414 (E_RNA) where: Base-Base interactions energy: -270.399 where: short stacking energy: -109.242 Base-Backbone interact. energy: 0.031 local terms energy: -124.851511 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -373.813557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.813557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.813557 (E_RNA) where: Base-Base interactions energy: -253.680 where: short stacking energy: -98.366 Base-Backbone interact. energy: -0.455 local terms energy: -119.678517 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -363.135354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.135354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.135354 (E_RNA) where: Base-Base interactions energy: -254.554 where: short stacking energy: -101.296 Base-Backbone interact. energy: -0.589 local terms energy: -107.991892 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -33.925 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: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -374.748968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.748968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.748968 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -118.379 Base-Backbone interact. energy: 0.855 local terms energy: -115.508518 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -356.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.036810 (E_RNA) where: Base-Base interactions energy: -246.549 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.006 local terms energy: -109.482119 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -347.703787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.703787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.703787 (E_RNA) where: Base-Base interactions energy: -236.981 where: short stacking energy: -98.294 Base-Backbone interact. energy: -0.972 local terms energy: -109.750734 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -330.920158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.920158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.920158 (E_RNA) where: Base-Base interactions energy: -233.371 where: short stacking energy: -99.307 Base-Backbone interact. energy: -0.521 local terms energy: -97.028654 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -9.723 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -224.622627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.622627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.622627 (E_RNA) where: Base-Base interactions energy: -153.419 where: short stacking energy: -64.285 Base-Backbone interact. energy: -1.022 local terms energy: -70.181788 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -17.390 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -185.165658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.165658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.165658 (E_RNA) where: Base-Base interactions energy: -105.450 where: short stacking energy: -39.896 Base-Backbone interact. energy: -1.071 local terms energy: -78.644252 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -116.926694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.926694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.926694 (E_RNA) where: Base-Base interactions energy: -43.630 where: short stacking energy: -43.630 Base-Backbone interact. energy: 0.961 local terms energy: -74.257820 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -388.930565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.930565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.930565 (E_RNA) where: Base-Base interactions energy: -267.623 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.239 local terms energy: -121.068958 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -371.264093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.264093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.264093 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.049 local terms energy: -118.434936 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -377.354751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.354751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.354751 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.448 local terms energy: -119.967378 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -360.909118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.909118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.909118 (E_RNA) where: Base-Base interactions energy: -241.760 where: short stacking energy: -99.945 Base-Backbone interact. energy: -2.208 local terms energy: -116.941809 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -28.739 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -347.506078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.506078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.506078 (E_RNA) where: Base-Base interactions energy: -236.275 where: short stacking energy: -95.265 Base-Backbone interact. energy: 0.419 local terms energy: -111.650583 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -336.223205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.223205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.223205 (E_RNA) where: Base-Base interactions energy: -226.387 where: short stacking energy: -90.719 Base-Backbone interact. energy: -1.147 local terms energy: -108.689006 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -338.286445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.286445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.286445 (E_RNA) where: Base-Base interactions energy: -224.498 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.730 local terms energy: -113.057874 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -33.732 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -226.882433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.882433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.882433 (E_RNA) where: Base-Base interactions energy: -144.051 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.399 local terms energy: -82.431789 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -215.840667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.840667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.840667 (E_RNA) where: Base-Base interactions energy: -146.286 where: short stacking energy: -67.763 Base-Backbone interact. energy: 0.112 local terms energy: -69.666381 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -105.520051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.520051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.520051 (E_RNA) where: Base-Base interactions energy: -40.393 where: short stacking energy: -38.485 Base-Backbone interact. energy: -0.237 local terms energy: -64.890114 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -10.160 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -385.003450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.003450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.003450 (E_RNA) where: Base-Base interactions energy: -263.827 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.002 local terms energy: -121.174314 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -383.840239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.840239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.840239 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.177 local terms energy: -120.522689 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -34.586 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -367.820717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.820717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.820717 (E_RNA) where: Base-Base interactions energy: -257.420 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.016 local terms energy: -110.384893 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -30.103 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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -349.612290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.612290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.612290 (E_RNA) where: Base-Base interactions energy: -232.817 where: short stacking energy: -95.462 Base-Backbone interact. energy: -0.636 local terms energy: -116.159937 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -29.423 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -353.408250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.408250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.408250 (E_RNA) where: Base-Base interactions energy: -241.110 where: short stacking energy: -107.560 Base-Backbone interact. energy: -0.075 local terms energy: -112.222615 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -331.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.259641 (E_RNA) where: Base-Base interactions energy: -228.233 where: short stacking energy: -99.610 Base-Backbone interact. energy: -1.106 local terms energy: -101.920857 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -26.634 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -340.043781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.043781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.043781 (E_RNA) where: Base-Base interactions energy: -237.984 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.200 local terms energy: -101.860131 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -218.661356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.661356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.661356 (E_RNA) where: Base-Base interactions energy: -133.367 where: short stacking energy: -62.323 Base-Backbone interact. energy: 1.141 local terms energy: -86.434948 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -8.948 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -252.675704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.675704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.675704 (E_RNA) where: Base-Base interactions energy: -156.450 where: short stacking energy: -79.457 Base-Backbone interact. energy: -0.801 local terms energy: -95.425287 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -104.375436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.375436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.375436 (E_RNA) where: Base-Base interactions energy: -43.544 where: short stacking energy: -29.519 Base-Backbone interact. energy: -0.537 local terms energy: -60.294575 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -2.795 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -385.318328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.318328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.318328 (E_RNA) where: Base-Base interactions energy: -260.099 where: short stacking energy: -110.849 Base-Backbone interact. energy: -0.631 local terms energy: -124.587975 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -379.776954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.776954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.776954 (E_RNA) where: Base-Base interactions energy: -252.050 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.830 local terms energy: -126.896248 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -32.967 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: 308 Temperature: 1.000000 Total energy: -367.566401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.566401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.566401 (E_RNA) where: Base-Base interactions energy: -248.775 where: short stacking energy: -101.927 Base-Backbone interact. energy: -0.650 local terms energy: -118.142008 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -360.974874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.974874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.974874 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -101.944 Base-Backbone interact. energy: -0.280 local terms energy: -104.440677 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -352.714898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.714898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.714898 (E_RNA) where: Base-Base interactions energy: -264.597 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.331 local terms energy: -87.786453 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -349.100014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.100014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.100014 (E_RNA) where: Base-Base interactions energy: -234.936 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.746 local terms energy: -113.418039 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -320.033457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.033457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.033457 (E_RNA) where: Base-Base interactions energy: -211.298 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.181 local terms energy: -108.554326 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -233.904385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.904385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.904385 (E_RNA) where: Base-Base interactions energy: -131.762 where: short stacking energy: -65.851 Base-Backbone interact. energy: -1.314 local terms energy: -100.828147 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -218.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.122709 (E_RNA) where: Base-Base interactions energy: -132.884 where: short stacking energy: -61.903 Base-Backbone interact. energy: 1.079 local terms energy: -86.317311 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -115.245608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.245608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.245608 (E_RNA) where: Base-Base interactions energy: -38.038 where: short stacking energy: -38.025 Base-Backbone interact. energy: -0.210 local terms energy: -76.996934 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -11.609 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -374.718851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.718851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.718851 (E_RNA) where: Base-Base interactions energy: -252.755 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.887 local terms energy: -121.076766 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -369.232929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.232929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.232929 (E_RNA) where: Base-Base interactions energy: -247.833 where: short stacking energy: -106.143 Base-Backbone interact. energy: -0.542 local terms energy: -120.857844 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -364.380898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.380898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.380898 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.447 local terms energy: -106.657898 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -367.693492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.693492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.693492 (E_RNA) where: Base-Base interactions energy: -260.483 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.046 local terms energy: -107.164137 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -354.282619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.282619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.282619 (E_RNA) where: Base-Base interactions energy: -241.567 where: short stacking energy: -106.340 Base-Backbone interact. energy: -0.737 local terms energy: -111.978899 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -346.261941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.261941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.261941 (E_RNA) where: Base-Base interactions energy: -243.020 where: short stacking energy: -103.223 Base-Backbone interact. energy: -0.006 local terms energy: -103.236041 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.261 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -335.966903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.966903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.966903 (E_RNA) where: Base-Base interactions energy: -229.696 where: short stacking energy: -101.781 Base-Backbone interact. energy: -0.542 local terms energy: -105.729281 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -259.930611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.930611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.930611 (E_RNA) where: Base-Base interactions energy: -172.237 where: short stacking energy: -73.988 Base-Backbone interact. energy: -0.183 local terms energy: -87.511249 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -214.943865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.943865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.943865 (E_RNA) where: Base-Base interactions energy: -133.997 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.630 local terms energy: -80.316862 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -115.717716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.717716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.717716 (E_RNA) where: Base-Base interactions energy: -46.876 where: short stacking energy: -32.740 Base-Backbone interact. energy: 0.268 local terms energy: -69.110381 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -2.853 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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -386.517591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.517591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.517591 (E_RNA) where: Base-Base interactions energy: -268.182 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.884 local terms energy: -117.452109 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -383.782314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.782314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.782314 (E_RNA) where: Base-Base interactions energy: -263.017 where: short stacking energy: -115.384 Base-Backbone interact. energy: -0.002 local terms energy: -120.764054 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -387.860536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.860536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.860536 (E_RNA) where: Base-Base interactions energy: -266.114 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.029 local terms energy: -121.718206 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -366.057750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.057750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.057750 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -103.489 Base-Backbone interact. energy: -0.039 local terms energy: -118.467564 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -354.243748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.243748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.243748 (E_RNA) where: Base-Base interactions energy: -239.896 where: short stacking energy: -105.732 Base-Backbone interact. energy: -0.106 local terms energy: -114.241581 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -356.984638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.984638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.984638 (E_RNA) where: Base-Base interactions energy: -249.670 where: short stacking energy: -109.741 Base-Backbone interact. energy: -1.411 local terms energy: -105.903007 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -34.413 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: 310 Temperature: 1.200000 Total energy: -324.402480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.402480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.402480 (E_RNA) where: Base-Base interactions energy: -217.063 where: short stacking energy: -89.170 Base-Backbone interact. energy: -0.279 local terms energy: -107.060484 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -274.144150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.144150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.144150 (E_RNA) where: Base-Base interactions energy: -190.172 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.071 local terms energy: -83.900898 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -223.798655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.798655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.798655 (E_RNA) where: Base-Base interactions energy: -142.255 where: short stacking energy: -66.903 Base-Backbone interact. energy: -0.241 local terms energy: -81.302629 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -112.727508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.727508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.727508 (E_RNA) where: Base-Base interactions energy: -46.002 where: short stacking energy: -41.967 Base-Backbone interact. energy: -1.016 local terms energy: -65.708964 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -2.409 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -385.560905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.560905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.560905 (E_RNA) where: Base-Base interactions energy: -265.539 where: short stacking energy: -117.848 Base-Backbone interact. energy: -0.638 local terms energy: -119.384029 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -385.955052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.955052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.955052 (E_RNA) where: Base-Base interactions energy: -264.316 where: short stacking energy: -115.833 Base-Backbone interact. energy: -0.001 local terms energy: -121.638115 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -377.292482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.292482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.292482 (E_RNA) where: Base-Base interactions energy: -253.520 where: short stacking energy: -105.615 Base-Backbone interact. energy: -0.002 local terms energy: -123.770215 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -362.527866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.527866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.527866 (E_RNA) where: Base-Base interactions energy: -257.885 where: short stacking energy: -106.789 Base-Backbone interact. energy: -0.112 local terms energy: -104.530352 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -357.087633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.087633 (E_RNA) where: Base-Base interactions energy: -236.242 where: short stacking energy: -98.058 Base-Backbone interact. energy: -0.875 local terms energy: -119.970350 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -346.630007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.630007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.630007 (E_RNA) where: Base-Base interactions energy: -254.826 where: short stacking energy: -101.762 Base-Backbone interact. energy: -1.179 local terms energy: -90.625027 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -326.323482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.323482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.323482 (E_RNA) where: Base-Base interactions energy: -228.287 where: short stacking energy: -85.700 Base-Backbone interact. energy: -0.023 local terms energy: -98.013195 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -253.111726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.111726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.111726 (E_RNA) where: Base-Base interactions energy: -166.519 where: short stacking energy: -75.629 Base-Backbone interact. energy: -0.342 local terms energy: -86.251422 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -15.644 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -217.988620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.988620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.988620 (E_RNA) where: Base-Base interactions energy: -138.767 where: short stacking energy: -56.152 Base-Backbone interact. energy: 0.439 local terms energy: -79.660403 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -125.545816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.545816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.545816 (E_RNA) where: Base-Base interactions energy: -61.674 where: short stacking energy: -58.528 Base-Backbone interact. energy: -0.088 local terms energy: -63.783862 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -1.470 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -398.722004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.722004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.722004 (E_RNA) where: Base-Base interactions energy: -273.185 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.012 local terms energy: -125.524802 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -382.559257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.559257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.559257 (E_RNA) where: Base-Base interactions energy: -262.561 where: short stacking energy: -114.047 Base-Backbone interact. energy: -0.453 local terms energy: -119.544934 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -371.978677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.978677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.978677 (E_RNA) where: Base-Base interactions energy: -253.403 where: short stacking energy: -116.094 Base-Backbone interact. energy: -0.313 local terms energy: -118.263106 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -362.845608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.845608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.845608 (E_RNA) where: Base-Base interactions energy: -253.554 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.001 local terms energy: -109.290576 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -354.939676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.939676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.939676 (E_RNA) where: Base-Base interactions energy: -248.735 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.587 local terms energy: -105.617617 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -331.881037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.881037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.881037 (E_RNA) where: Base-Base interactions energy: -232.572 where: short stacking energy: -92.637 Base-Backbone interact. energy: -0.073 local terms energy: -99.235085 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -12.638 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: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -336.614469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.614469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.614469 (E_RNA) where: Base-Base interactions energy: -235.261 where: short stacking energy: -93.660 Base-Backbone interact. energy: -0.367 local terms energy: -100.986809 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -24.830 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -231.642653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.642653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.642653 (E_RNA) where: Base-Base interactions energy: -151.431 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.322 local terms energy: -79.889017 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -8.604 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -250.649106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.649106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.649106 (E_RNA) where: Base-Base interactions energy: -166.631 where: short stacking energy: -75.125 Base-Backbone interact. energy: -1.270 local terms energy: -82.748132 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -114.462997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.462997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.462997 (E_RNA) where: Base-Base interactions energy: -36.012 where: short stacking energy: -17.220 Base-Backbone interact. energy: -0.126 local terms energy: -78.325006 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -384.266968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.266968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.266968 (E_RNA) where: Base-Base interactions energy: -266.036 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.610 local terms energy: -117.620608 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -32.750 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -377.264519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.264519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.264519 (E_RNA) where: Base-Base interactions energy: -253.677 where: short stacking energy: -108.014 Base-Backbone interact. energy: -0.007 local terms energy: -123.580880 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -367.324412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.324412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.324412 (E_RNA) where: Base-Base interactions energy: -254.509 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.002 local terms energy: -112.813715 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -356.774732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.774732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.774732 (E_RNA) where: Base-Base interactions energy: -250.149 where: short stacking energy: -105.109 Base-Backbone interact. energy: -1.356 local terms energy: -105.270301 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -18.543 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -345.015527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.015527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.015527 (E_RNA) where: Base-Base interactions energy: -248.641 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.865 local terms energy: -95.509401 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -341.451951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.451951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.451951 (E_RNA) where: Base-Base interactions energy: -238.393 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.002 local terms energy: -103.056896 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -30.150 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -336.567747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.567747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.567747 (E_RNA) where: Base-Base interactions energy: -226.564 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.004 local terms energy: -110.000394 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -284.926411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.926411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.926411 (E_RNA) where: Base-Base interactions energy: -183.185 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.919 local terms energy: -100.822579 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -12.100 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -235.176417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.176417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.176417 (E_RNA) where: Base-Base interactions energy: -149.939 where: short stacking energy: -55.925 Base-Backbone interact. energy: -0.194 local terms energy: -85.043443 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -103.620783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.620783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.620783 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -39.562 Base-Backbone interact. energy: -1.329 local terms energy: -60.631009 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: 2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -384.818032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.818032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.818032 (E_RNA) where: Base-Base interactions energy: -259.335 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.748 local terms energy: -124.735056 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -375.154884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.154884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.154884 (E_RNA) where: Base-Base interactions energy: -257.160 where: short stacking energy: -116.547 Base-Backbone interact. energy: 0.650 local terms energy: -118.645392 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -369.603534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.603534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.603534 (E_RNA) where: Base-Base interactions energy: -256.106 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.001 local terms energy: -113.496176 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -357.425561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.425561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.425561 (E_RNA) where: Base-Base interactions energy: -250.016 where: short stacking energy: -111.178 Base-Backbone interact. energy: -1.061 local terms energy: -106.348616 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -35.711 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: 314 Temperature: 1.100000 Total energy: -344.497567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.497567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.497567 (E_RNA) where: Base-Base interactions energy: -238.069 where: short stacking energy: -95.536 Base-Backbone interact. energy: -0.440 local terms energy: -105.988946 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -30.273 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -351.201160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.201160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.201160 (E_RNA) where: Base-Base interactions energy: -243.668 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.337 local terms energy: -107.196051 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -32.591 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: 314 Temperature: 1.200000 Total energy: -293.798782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.798782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.798782 (E_RNA) where: Base-Base interactions energy: -222.072 where: short stacking energy: -88.182 Base-Backbone interact. energy: 1.517 local terms energy: -73.243152 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -283.899144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.899144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.899144 (E_RNA) where: Base-Base interactions energy: -197.421 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.131 local terms energy: -86.347401 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -23.012 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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -226.453532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.453532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.453532 (E_RNA) where: Base-Base interactions energy: -135.467 where: short stacking energy: -61.265 Base-Backbone interact. energy: -1.041 local terms energy: -89.945728 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -12.349 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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -108.624292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.624292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.624292 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -30.345 Base-Backbone interact. energy: 0.649 local terms energy: -69.494045 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -388.025315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.025315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.025315 (E_RNA) where: Base-Base interactions energy: -259.715 where: short stacking energy: -115.856 Base-Backbone interact. energy: -0.336 local terms energy: -127.973803 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -371.531561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.531561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.531561 (E_RNA) where: Base-Base interactions energy: -256.472 where: short stacking energy: -110.241 Base-Backbone interact. energy: -0.113 local terms energy: -114.946092 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -31.386 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -368.489527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.489527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.489527 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.010 local terms energy: -110.203231 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -32.645 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -353.741544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.741544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.741544 (E_RNA) where: Base-Base interactions energy: -244.730 where: short stacking energy: -98.467 Base-Backbone interact. energy: -0.703 local terms energy: -108.308086 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -363.371487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.371487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.371487 (E_RNA) where: Base-Base interactions energy: -249.967 where: short stacking energy: -110.589 Base-Backbone interact. energy: -0.002 local terms energy: -113.402219 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -356.234728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.234728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.234728 (E_RNA) where: Base-Base interactions energy: -249.629 where: short stacking energy: -98.183 Base-Backbone interact. energy: -1.167 local terms energy: -105.439148 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -310.003050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.003050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.003050 (E_RNA) where: Base-Base interactions energy: -213.431 where: short stacking energy: -91.160 Base-Backbone interact. energy: -2.358 local terms energy: -94.213821 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -234.883931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.883931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.883931 (E_RNA) where: Base-Base interactions energy: -156.648 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.837 local terms energy: -77.399059 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -325.292884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.292884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.292884 (E_RNA) where: Base-Base interactions energy: -214.487 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.002 local terms energy: -110.803660 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -115.278932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.278932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.278932 (E_RNA) where: Base-Base interactions energy: -40.661 where: short stacking energy: -30.080 Base-Backbone interact. energy: -1.179 local terms energy: -73.439374 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -384.212093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.212093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.212093 (E_RNA) where: Base-Base interactions energy: -267.188 where: short stacking energy: -111.601 Base-Backbone interact. energy: -0.657 local terms energy: -116.367559 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -376.856829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.856829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.856829 (E_RNA) where: Base-Base interactions energy: -257.373 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.043 local terms energy: -119.440628 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -356.861469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.861469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.861469 (E_RNA) where: Base-Base interactions energy: -236.130 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.097 local terms energy: -120.634819 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -20.560 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -342.288174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.288174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.288174 (E_RNA) where: Base-Base interactions energy: -236.694 where: short stacking energy: -86.397 Base-Backbone interact. energy: -0.468 local terms energy: -105.125898 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -350.020577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.020577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.020577 (E_RNA) where: Base-Base interactions energy: -233.149 where: short stacking energy: -95.654 Base-Backbone interact. energy: -0.107 local terms energy: -116.764473 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -363.343048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.343048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.343048 (E_RNA) where: Base-Base interactions energy: -250.089 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.006 local terms energy: -113.248466 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -257.399352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.399352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.399352 (E_RNA) where: Base-Base interactions energy: -170.762 where: short stacking energy: -75.803 Base-Backbone interact. energy: 1.100 local terms energy: -87.737267 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -18.377 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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -273.550998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.550998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.550998 (E_RNA) where: Base-Base interactions energy: -193.238 where: short stacking energy: -75.607 Base-Backbone interact. energy: -1.012 local terms energy: -79.300663 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -325.694300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.694300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.694300 (E_RNA) where: Base-Base interactions energy: -229.383 where: short stacking energy: -97.520 Base-Backbone interact. energy: -0.388 local terms energy: -95.923862 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -115.158846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.158846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.158846 (E_RNA) where: Base-Base interactions energy: -42.878 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.602 local terms energy: -71.678207 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -371.241192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.241192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.241192 (E_RNA) where: Base-Base interactions energy: -251.043 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.412 local terms energy: -119.785550 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -32.245 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: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -373.065230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.065230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.065230 (E_RNA) where: Base-Base interactions energy: -255.441 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.091 local terms energy: -117.533724 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -361.480354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.480354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.480354 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -98.635 Base-Backbone interact. energy: -0.764 local terms energy: -112.545151 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -18.191 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: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -357.340516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.340516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.340516 (E_RNA) where: Base-Base interactions energy: -253.297 where: short stacking energy: -106.300 Base-Backbone interact. energy: -0.424 local terms energy: -103.619599 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -331.299614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.299614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.299614 (E_RNA) where: Base-Base interactions energy: -235.046 where: short stacking energy: -96.897 Base-Backbone interact. energy: -0.543 local terms energy: -95.710893 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -341.743260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.743260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.743260 (E_RNA) where: Base-Base interactions energy: -243.624 where: short stacking energy: -102.306 Base-Backbone interact. energy: -0.044 local terms energy: -98.074982 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -287.982803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.982803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.982803 (E_RNA) where: Base-Base interactions energy: -205.304 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.663 local terms energy: -82.015751 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -327.494160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.494160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.494160 (E_RNA) where: Base-Base interactions energy: -237.100 where: short stacking energy: -101.502 Base-Backbone interact. energy: -0.056 local terms energy: -90.338441 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -229.071358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.071358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.071358 (E_RNA) where: Base-Base interactions energy: -155.416 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.213 local terms energy: -73.442369 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -117.541161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.541161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.541161 (E_RNA) where: Base-Base interactions energy: -55.852 where: short stacking energy: -52.461 Base-Backbone interact. energy: -0.596 local terms energy: -61.092801 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -389.422099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.422099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.422099 (E_RNA) where: Base-Base interactions energy: -267.637 where: short stacking energy: -115.791 Base-Backbone interact. energy: -0.004 local terms energy: -121.781580 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -37.089 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: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -371.163704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.163704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.163704 (E_RNA) where: Base-Base interactions energy: -261.341 where: short stacking energy: -100.238 Base-Backbone interact. energy: 0.097 local terms energy: -109.919925 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -370.024314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.024314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.024314 (E_RNA) where: Base-Base interactions energy: -257.342 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.016 local terms energy: -112.667059 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -367.359790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.359790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.359790 (E_RNA) where: Base-Base interactions energy: -257.500 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.028 local terms energy: -109.831605 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -341.344551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.344551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.344551 (E_RNA) where: Base-Base interactions energy: -246.036 where: short stacking energy: -94.506 Base-Backbone interact. energy: -1.104 local terms energy: -94.203736 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -310.806429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.806429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.806429 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -80.317 Base-Backbone interact. energy: 5.304 local terms energy: -89.618744 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -9.685 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -331.219171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.219171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.219171 (E_RNA) where: Base-Base interactions energy: -235.440 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.378 local terms energy: -95.401423 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -238.554654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.554654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.554654 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -65.513 Base-Backbone interact. energy: -0.308 local terms energy: -92.424244 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -212.691628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.691628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.691628 (E_RNA) where: Base-Base interactions energy: -136.432 where: short stacking energy: -50.373 Base-Backbone interact. energy: -0.116 local terms energy: -76.143911 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -8.346 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: 318 Temperature: 1.350000 Total energy: -104.704189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.704189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.704189 (E_RNA) where: Base-Base interactions energy: -44.413 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.195 local terms energy: -60.096720 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -5.794 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -386.337497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.337497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.337497 (E_RNA) where: Base-Base interactions energy: -266.902 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.631 local terms energy: -118.804713 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -380.355168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.355168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.355168 (E_RNA) where: Base-Base interactions energy: -266.480 where: short stacking energy: -116.464 Base-Backbone interact. energy: -0.001 local terms energy: -113.874033 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -33.819 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: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -368.667097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.667097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.667097 (E_RNA) where: Base-Base interactions energy: -256.986 where: short stacking energy: -105.666 Base-Backbone interact. energy: 0.279 local terms energy: -111.960995 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -370.584166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.584166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.584166 (E_RNA) where: Base-Base interactions energy: -263.325 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.207 local terms energy: -107.052331 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -345.063340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.063340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.063340 (E_RNA) where: Base-Base interactions energy: -242.193 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.307 local terms energy: -102.564331 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -339.752680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.752680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.752680 (E_RNA) where: Base-Base interactions energy: -228.818 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.248 local terms energy: -110.686886 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -342.016685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.016685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.016685 (E_RNA) where: Base-Base interactions energy: -238.533 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.415 local terms energy: -103.068507 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -219.967696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.967696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.967696 (E_RNA) where: Base-Base interactions energy: -131.650 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.042 local terms energy: -88.275695 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -237.128558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.128558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.128558 (E_RNA) where: Base-Base interactions energy: -165.137 where: short stacking energy: -72.203 Base-Backbone interact. energy: -0.809 local terms energy: -71.182593 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -119.046017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.046017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.046017 (E_RNA) where: Base-Base interactions energy: -41.733 where: short stacking energy: -41.733 Base-Backbone interact. energy: -0.171 local terms energy: -77.142742 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -392.359482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.359482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359482 (E_RNA) where: Base-Base interactions energy: -267.828 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.041 local terms energy: -124.490586 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -376.435593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.435593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.435593 (E_RNA) where: Base-Base interactions energy: -260.479 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.381 local terms energy: -115.575755 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -365.218724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.218724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.218724 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.589 local terms energy: -113.453743 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -366.632395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.632395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.632395 (E_RNA) where: Base-Base interactions energy: -256.826 where: short stacking energy: -103.383 Base-Backbone interact. energy: -0.440 local terms energy: -109.366189 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -16.422 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -353.727646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.727646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.727646 (E_RNA) where: Base-Base interactions energy: -246.203 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.007 local terms energy: -107.518196 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -342.667399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.667399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.667399 (E_RNA) where: Base-Base interactions energy: -239.930 where: short stacking energy: -102.677 Base-Backbone interact. energy: -0.010 local terms energy: -102.727383 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -319.603654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.603654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.603654 (E_RNA) where: Base-Base interactions energy: -227.458 where: short stacking energy: -83.530 Base-Backbone interact. energy: 0.665 local terms energy: -92.810317 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -237.008321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.008321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.008321 (E_RNA) where: Base-Base interactions energy: -144.826 where: short stacking energy: -69.120 Base-Backbone interact. energy: -0.137 local terms energy: -92.045176 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -21.063 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -220.447504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.447504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.447504 (E_RNA) where: Base-Base interactions energy: -130.683 where: short stacking energy: -58.748 Base-Backbone interact. energy: -0.215 local terms energy: -89.549867 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -114.218558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.218558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.218558 (E_RNA) where: Base-Base interactions energy: -45.209 where: short stacking energy: -43.313 Base-Backbone interact. energy: -1.110 local terms energy: -67.900029 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -383.482343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.482343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.482343 (E_RNA) where: Base-Base interactions energy: -259.777 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.577 local terms energy: -123.128466 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -378.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.636287 (E_RNA) where: Base-Base interactions energy: -266.180 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.431 local terms energy: -112.025519 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -369.246111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.246111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.246111 (E_RNA) where: Base-Base interactions energy: -252.828 where: short stacking energy: -99.417 Base-Backbone interact. energy: 0.778 local terms energy: -117.195807 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -369.000824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.000824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.000824 (E_RNA) where: Base-Base interactions energy: -258.588 where: short stacking energy: -104.340 Base-Backbone interact. energy: -0.245 local terms energy: -110.167377 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -341.409786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.409786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.409786 (E_RNA) where: Base-Base interactions energy: -238.973 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.510 local terms energy: -101.927056 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -341.817194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.817194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.817194 (E_RNA) where: Base-Base interactions energy: -250.041 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.225 local terms energy: -91.551334 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -12.096 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -338.182814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.182814 (E_RNA) where: Base-Base interactions energy: -244.899 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.640 local terms energy: -92.643529 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -220.317114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.317114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.317114 (E_RNA) where: Base-Base interactions energy: -131.234 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.121 local terms energy: -88.961989 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -236.796328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.796328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.796328 (E_RNA) where: Base-Base interactions energy: -156.014 where: short stacking energy: -60.000 Base-Backbone interact. energy: -1.185 local terms energy: -79.597093 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -98.056020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.056020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.056020 (E_RNA) where: Base-Base interactions energy: -30.122 where: short stacking energy: -26.844 Base-Backbone interact. energy: -1.684 local terms energy: -66.250867 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -14.003 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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -370.633061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.633061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.633061 (E_RNA) where: Base-Base interactions energy: -258.862 where: short stacking energy: -110.908 Base-Backbone interact. energy: -0.595 local terms energy: -111.176434 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -374.862340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.862340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.862340 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.218 local terms energy: -121.794422 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -371.753970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.753970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.753970 (E_RNA) where: Base-Base interactions energy: -254.272 where: short stacking energy: -112.986 Base-Backbone interact. energy: -0.312 local terms energy: -117.170697 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -371.042874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.042874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042874 (E_RNA) where: Base-Base interactions energy: -246.985 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.303 local terms energy: -123.754759 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -34.169 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: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -359.577080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.577080 (E_RNA) where: Base-Base interactions energy: -257.191 where: short stacking energy: -102.078 Base-Backbone interact. energy: -0.008 local terms energy: -102.378904 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -334.560930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.560930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.560930 (E_RNA) where: Base-Base interactions energy: -248.008 where: short stacking energy: -87.182 Base-Backbone interact. energy: -0.891 local terms energy: -85.662569 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -334.083405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.083405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.083405 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -97.228 Base-Backbone interact. energy: 1.725 local terms energy: -102.622556 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -235.944167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.944167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.944167 (E_RNA) where: Base-Base interactions energy: -146.988 where: short stacking energy: -67.575 Base-Backbone interact. energy: -0.741 local terms energy: -88.215408 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -220.889196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.889196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.889196 (E_RNA) where: Base-Base interactions energy: -146.029 where: short stacking energy: -62.779 Base-Backbone interact. energy: -0.076 local terms energy: -74.783728 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -13.170 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -108.230529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.230529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.230529 (E_RNA) where: Base-Base interactions energy: -36.188 where: short stacking energy: -30.525 Base-Backbone interact. energy: -1.671 local terms energy: -70.371576 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -379.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.802024 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -108.423 Base-Backbone interact. energy: 0.762 local terms energy: -117.309750 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -388.564662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.564662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.564662 (E_RNA) where: Base-Base interactions energy: -270.501 where: short stacking energy: -110.834 Base-Backbone interact. energy: -0.730 local terms energy: -117.332913 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -374.021599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.021599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.021599 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.110 local terms energy: -105.548328 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -362.620291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.620291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.620291 (E_RNA) where: Base-Base interactions energy: -250.370 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.002 local terms energy: -112.248265 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -342.899367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.899367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.899367 (E_RNA) where: Base-Base interactions energy: -233.012 where: short stacking energy: -96.913 Base-Backbone interact. energy: -0.324 local terms energy: -109.562784 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -17.538 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -336.172210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.172210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.172210 (E_RNA) where: Base-Base interactions energy: -246.956 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.303 local terms energy: -88.913170 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -10.384 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -332.417178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.417178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.417178 (E_RNA) where: Base-Base interactions energy: -224.602 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.337 local terms energy: -107.478096 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -232.925762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.925762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.925762 (E_RNA) where: Base-Base interactions energy: -140.104 where: short stacking energy: -66.366 Base-Backbone interact. energy: 0.312 local terms energy: -93.133874 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -15.204 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: 323 Temperature: 1.300000 Total energy: -247.267758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.267758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.267758 (E_RNA) where: Base-Base interactions energy: -153.440 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.135 local terms energy: -93.692605 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -113.109716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.109716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.109716 (E_RNA) where: Base-Base interactions energy: -49.456 where: short stacking energy: -25.090 Base-Backbone interact. energy: -1.033 local terms energy: -62.620734 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -381.342151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.342151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.342151 (E_RNA) where: Base-Base interactions energy: -270.162 where: short stacking energy: -118.427 Base-Backbone interact. energy: -0.011 local terms energy: -111.169779 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -373.333152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.333152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.333152 (E_RNA) where: Base-Base interactions energy: -259.040 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.450 local terms energy: -113.843274 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -33.788 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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -357.950145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.950145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.950145 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.782 local terms energy: -113.720327 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -363.014269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.014269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.014269 (E_RNA) where: Base-Base interactions energy: -249.034 where: short stacking energy: -97.585 Base-Backbone interact. energy: -0.388 local terms energy: -113.592323 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -348.598234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.598234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.598234 (E_RNA) where: Base-Base interactions energy: -244.028 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.069 local terms energy: -104.500929 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -350.033879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.033879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.033879 (E_RNA) where: Base-Base interactions energy: -236.462 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.009 local terms energy: -113.562916 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -331.690296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.690296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.690296 (E_RNA) where: Base-Base interactions energy: -226.274 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.448 local terms energy: -104.968430 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -233.043061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.043061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.043061 (E_RNA) where: Base-Base interactions energy: -149.938 where: short stacking energy: -72.163 Base-Backbone interact. energy: 0.606 local terms energy: -83.711289 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -227.983196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.983196 (E_RNA) where: Base-Base interactions energy: -145.692 where: short stacking energy: -65.245 Base-Backbone interact. energy: -0.518 local terms energy: -81.773527 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -103.961187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.961187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.961187 (E_RNA) where: Base-Base interactions energy: -55.206 where: short stacking energy: -39.506 Base-Backbone interact. energy: 3.873 local terms energy: -52.627887 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: 4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -379.759613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.759613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.759613 (E_RNA) where: Base-Base interactions energy: -257.132 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.013 local terms energy: -122.614584 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -35.370 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -377.177910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.177910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.177910 (E_RNA) where: Base-Base interactions energy: -264.629 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.382 local terms energy: -112.166640 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -34.351 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -365.651014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.651014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.651014 (E_RNA) where: Base-Base interactions energy: -254.863 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.029 local terms energy: -110.759686 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -367.069110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.069110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.069110 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -109.808 Base-Backbone interact. energy: -0.026 local terms energy: -114.508735 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -350.127709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.127709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.127709 (E_RNA) where: Base-Base interactions energy: -243.685 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.029 local terms energy: -106.413055 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -355.604382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.604382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.604382 (E_RNA) where: Base-Base interactions energy: -243.108 where: short stacking energy: -98.885 Base-Backbone interact. energy: -0.725 local terms energy: -111.771413 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -338.620964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.620964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.620964 (E_RNA) where: Base-Base interactions energy: -232.522 where: short stacking energy: -98.901 Base-Backbone interact. energy: 0.002 local terms energy: -106.101081 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -263.784211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.784211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.784211 (E_RNA) where: Base-Base interactions energy: -175.297 where: short stacking energy: -79.633 Base-Backbone interact. energy: -0.088 local terms energy: -88.398761 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -20.258 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -227.260728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.260728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.260728 (E_RNA) where: Base-Base interactions energy: -150.060 where: short stacking energy: -63.965 Base-Backbone interact. energy: -1.285 local terms energy: -75.915516 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -124.454981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.454981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.454981 (E_RNA) where: Base-Base interactions energy: -43.232 where: short stacking energy: -39.083 Base-Backbone interact. energy: -0.568 local terms energy: -80.655438 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -391.390223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.390223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.390223 (E_RNA) where: Base-Base interactions energy: -269.527 where: short stacking energy: -116.597 Base-Backbone interact. energy: -0.078 local terms energy: -121.785003 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -379.280221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.280221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.280221 (E_RNA) where: Base-Base interactions energy: -260.954 where: short stacking energy: -116.907 Base-Backbone interact. energy: 0.512 local terms energy: -118.839026 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -34.904 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -375.025229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.025229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.025229 (E_RNA) where: Base-Base interactions energy: -252.300 where: short stacking energy: -111.348 Base-Backbone interact. energy: -0.711 local terms energy: -122.014799 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -356.283367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.283367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.283367 (E_RNA) where: Base-Base interactions energy: -248.396 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.417 local terms energy: -107.470488 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -349.240848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.240848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.240848 (E_RNA) where: Base-Base interactions energy: -242.575 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.437 local terms energy: -106.228103 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -30.284 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -342.659049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.659049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.659049 (E_RNA) where: Base-Base interactions energy: -239.439 where: short stacking energy: -97.334 Base-Backbone interact. energy: -0.702 local terms energy: -102.517621 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -323.792957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.792957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.792957 (E_RNA) where: Base-Base interactions energy: -225.440 where: short stacking energy: -89.168 Base-Backbone interact. energy: -0.524 local terms energy: -97.828307 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -11.383 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -310.659598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.659598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.659598 (E_RNA) where: Base-Base interactions energy: -216.680 where: short stacking energy: -91.162 Base-Backbone interact. energy: -0.832 local terms energy: -93.146792 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -251.585048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.585048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.585048 (E_RNA) where: Base-Base interactions energy: -159.403 where: short stacking energy: -75.023 Base-Backbone interact. energy: 2.717 local terms energy: -94.899583 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -112.271043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.271043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.271043 (E_RNA) where: Base-Base interactions energy: -43.389 where: short stacking energy: -38.193 Base-Backbone interact. energy: -1.045 local terms energy: -67.836881 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -389.170321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.170321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.170321 (E_RNA) where: Base-Base interactions energy: -265.745 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.236 local terms energy: -123.189595 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -35.561 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -379.716533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.716533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.716533 (E_RNA) where: Base-Base interactions energy: -260.012 where: short stacking energy: -113.300 Base-Backbone interact. energy: -0.502 local terms energy: -119.202482 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -367.360924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.360924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.360924 (E_RNA) where: Base-Base interactions energy: -255.974 where: short stacking energy: -106.752 Base-Backbone interact. energy: 1.273 local terms energy: -112.660348 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -35.022 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -363.459566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.459566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.459566 (E_RNA) where: Base-Base interactions energy: -255.873 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.242 local terms energy: -107.344489 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -339.679913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.679913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.679913 (E_RNA) where: Base-Base interactions energy: -234.490 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.623 local terms energy: -104.566732 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -16.319 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: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -356.235136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.235136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.235136 (E_RNA) where: Base-Base interactions energy: -249.520 where: short stacking energy: -110.231 Base-Backbone interact. energy: -0.006 local terms energy: -106.708919 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -335.237630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.237630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.237630 (E_RNA) where: Base-Base interactions energy: -236.191 where: short stacking energy: -95.868 Base-Backbone interact. energy: 0.124 local terms energy: -99.170877 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -11.555 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: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -309.324371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.324371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.324371 (E_RNA) where: Base-Base interactions energy: -213.714 where: short stacking energy: -83.671 Base-Backbone interact. energy: 2.130 local terms energy: -97.740507 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -239.688258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.688258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.688258 (E_RNA) where: Base-Base interactions energy: -155.836 where: short stacking energy: -78.783 Base-Backbone interact. energy: 0.374 local terms energy: -84.226084 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -19.083 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: 327 Temperature: 1.350000 Total energy: -114.584582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.584582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.584582 (E_RNA) where: Base-Base interactions energy: -48.824 where: short stacking energy: -47.125 Base-Backbone interact. energy: -0.215 local terms energy: -65.545647 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -377.574506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.574506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.574506 (E_RNA) where: Base-Base interactions energy: -259.156 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.406 local terms energy: -118.012392 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -380.922694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.922694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.922694 (E_RNA) where: Base-Base interactions energy: -258.490 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.503 local terms energy: -121.929903 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -34.418 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -360.275419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.275419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.275419 (E_RNA) where: Base-Base interactions energy: -244.545 where: short stacking energy: -97.375 Base-Backbone interact. energy: -0.019 local terms energy: -115.711417 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -356.929495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.929495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.929495 (E_RNA) where: Base-Base interactions energy: -242.540 where: short stacking energy: -99.258 Base-Backbone interact. energy: -0.042 local terms energy: -114.346849 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -33.194 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -349.089467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.089467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.089467 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.824 local terms energy: -104.141612 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -343.166092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.166092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.166092 (E_RNA) where: Base-Base interactions energy: -235.413 where: short stacking energy: -95.944 Base-Backbone interact. energy: -0.447 local terms energy: -107.306927 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -332.342582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.342582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.342582 (E_RNA) where: Base-Base interactions energy: -235.910 where: short stacking energy: -89.555 Base-Backbone interact. energy: 0.032 local terms energy: -96.464658 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -30.294 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: 328 Temperature: 1.250000 Total energy: -278.595211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.595211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.595211 (E_RNA) where: Base-Base interactions energy: -187.427 where: short stacking energy: -76.731 Base-Backbone interact. energy: -1.128 local terms energy: -90.039756 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -18.044 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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -253.905932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.905932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.905932 (E_RNA) where: Base-Base interactions energy: -160.073 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.824 local terms energy: -93.009055 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -129.320397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.320397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.320397 (E_RNA) where: Base-Base interactions energy: -50.668 where: short stacking energy: -48.105 Base-Backbone interact. energy: -0.778 local terms energy: -77.874463 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -378.262574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.262574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.262574 (E_RNA) where: Base-Base interactions energy: -260.263 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.658 local terms energy: -117.342250 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -382.443015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.443015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.443015 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.157 local terms energy: -114.720281 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -368.267275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.267275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.267275 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.055 local terms energy: -114.605202 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -355.738861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738861 (E_RNA) where: Base-Base interactions energy: -251.169 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.176 local terms energy: -104.393950 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -351.432052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.432052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.432052 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.666 local terms energy: -112.242353 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -351.953739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.953739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.953739 (E_RNA) where: Base-Base interactions energy: -235.124 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.003 local terms energy: -116.826481 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -314.970836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.970836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.970836 (E_RNA) where: Base-Base interactions energy: -217.866 where: short stacking energy: -87.508 Base-Backbone interact. energy: -1.033 local terms energy: -96.072422 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -22.347 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -326.617084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.617084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.617084 (E_RNA) where: Base-Base interactions energy: -221.139 where: short stacking energy: -85.623 Base-Backbone interact. energy: -0.503 local terms energy: -104.974928 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -29.756 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -222.379548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.379548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.379548 (E_RNA) where: Base-Base interactions energy: -126.182 where: short stacking energy: -55.601 Base-Backbone interact. energy: -1.257 local terms energy: -94.941110 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -11.166 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -116.872804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.872804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.872804 (E_RNA) where: Base-Base interactions energy: -56.618 where: short stacking energy: -33.465 Base-Backbone interact. energy: -0.595 local terms energy: -59.659525 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -390.876043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.876043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.876043 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -110.659 Base-Backbone interact. energy: -1.184 local terms energy: -126.813112 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -376.209472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.209472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.209472 (E_RNA) where: Base-Base interactions energy: -267.946 where: short stacking energy: -115.547 Base-Backbone interact. energy: 2.031 local terms energy: -110.294941 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -345.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.495208 (E_RNA) where: Base-Base interactions energy: -235.901 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.151 local terms energy: -109.442570 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -365.962073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.962073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.962073 (E_RNA) where: Base-Base interactions energy: -256.402 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.117 local terms energy: -109.443311 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -357.170166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.170166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.170166 (E_RNA) where: Base-Base interactions energy: -241.703 where: short stacking energy: -96.174 Base-Backbone interact. energy: -0.161 local terms energy: -115.305590 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -32.493 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -341.877823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.877823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.877823 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -90.630 Base-Backbone interact. energy: -0.014 local terms energy: -106.288304 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -28.819 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -332.526740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.526740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.526740 (E_RNA) where: Base-Base interactions energy: -230.028 where: short stacking energy: -106.992 Base-Backbone interact. energy: 0.021 local terms energy: -102.519891 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -34.637 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -322.231377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.231377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.231377 (E_RNA) where: Base-Base interactions energy: -217.925 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.179 local terms energy: -104.126922 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -118.904433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.904433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.904433 (E_RNA) where: Base-Base interactions energy: -49.181 where: short stacking energy: -46.882 Base-Backbone interact. energy: -0.363 local terms energy: -69.360984 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -206.744667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.744667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.744667 (E_RNA) where: Base-Base interactions energy: -127.281 where: short stacking energy: -61.286 Base-Backbone interact. energy: 4.352 local terms energy: -83.816045 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -392.040672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.040672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.040672 (E_RNA) where: Base-Base interactions energy: -270.941 where: short stacking energy: -120.871 Base-Backbone interact. energy: 0.882 local terms energy: -121.981266 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -369.492857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.492857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.492857 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -107.642 Base-Backbone interact. energy: -0.748 local terms energy: -112.451751 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -31.869 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -362.398647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.398647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.398647 (E_RNA) where: Base-Base interactions energy: -245.050 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.264 local terms energy: -117.085062 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -13.983 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: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -369.050805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.050805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.050805 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.011 local terms energy: -109.934301 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -366.399953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.399953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.399953 (E_RNA) where: Base-Base interactions energy: -250.504 where: short stacking energy: -106.166 Base-Backbone interact. energy: -0.160 local terms energy: -115.736115 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -32.820 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -344.141680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.141680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.141680 (E_RNA) where: Base-Base interactions energy: -235.270 where: short stacking energy: -105.837 Base-Backbone interact. energy: -2.388 local terms energy: -106.483409 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -15.266 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -348.691289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.691289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.691289 (E_RNA) where: Base-Base interactions energy: -252.759 where: short stacking energy: -108.370 Base-Backbone interact. energy: -0.181 local terms energy: -95.751802 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -31.081 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: 331 Temperature: 1.250000 Total energy: -330.202389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.202389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.202389 (E_RNA) where: Base-Base interactions energy: -231.154 where: short stacking energy: -99.526 Base-Backbone interact. energy: -0.214 local terms energy: -98.835006 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -29.448 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: 331 Temperature: 1.300000 Total energy: -126.303268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.303268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.303268 (E_RNA) where: Base-Base interactions energy: -57.405 where: short stacking energy: -44.440 Base-Backbone interact. energy: -0.471 local terms energy: -68.427495 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -187.764687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.764687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.764687 (E_RNA) where: Base-Base interactions energy: -112.080 where: short stacking energy: -46.227 Base-Backbone interact. energy: -1.016 local terms energy: -74.667957 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -376.079587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.079587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.079587 (E_RNA) where: Base-Base interactions energy: -260.491 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.055 local terms energy: -115.533701 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -376.322113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.322113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.322113 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -107.214 Base-Backbone interact. energy: -0.752 local terms energy: -122.723773 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -369.975764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.975764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975764 (E_RNA) where: Base-Base interactions energy: -255.501 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.573 local terms energy: -113.902175 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -36.909 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -364.442135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.442135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.442135 (E_RNA) where: Base-Base interactions energy: -238.638 where: short stacking energy: -95.228 Base-Backbone interact. energy: -0.668 local terms energy: -125.135548 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -32.113 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: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -361.550436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.550436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.550436 (E_RNA) where: Base-Base interactions energy: -247.765 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.018 local terms energy: -113.767126 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -31.580 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -338.850281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.850281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.850281 (E_RNA) where: Base-Base interactions energy: -241.527 where: short stacking energy: -92.609 Base-Backbone interact. energy: -0.547 local terms energy: -96.776127 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -30.889 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: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -340.976902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.976902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.976902 (E_RNA) where: Base-Base interactions energy: -229.594 where: short stacking energy: -100.060 Base-Backbone interact. energy: -0.022 local terms energy: -111.360979 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -344.409287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.409287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.409287 (E_RNA) where: Base-Base interactions energy: -242.549 where: short stacking energy: -100.705 Base-Backbone interact. energy: -0.003 local terms energy: -101.857511 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -203.350536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.350536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.350536 (E_RNA) where: Base-Base interactions energy: -122.853 where: short stacking energy: -51.817 Base-Backbone interact. energy: -0.766 local terms energy: -79.730936 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -8.369 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -116.800770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.800770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.800770 (E_RNA) where: Base-Base interactions energy: -45.007 where: short stacking energy: -33.813 Base-Backbone interact. energy: -0.761 local terms energy: -71.032970 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -375.117762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.117762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.117762 (E_RNA) where: Base-Base interactions energy: -265.848 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.187 local terms energy: -109.082978 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -16.227 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -378.967301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.967301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.967301 (E_RNA) where: Base-Base interactions energy: -254.250 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.510 local terms energy: -124.207661 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -367.814434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.814434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.814434 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.029 local terms energy: -107.822530 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -366.464731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.464731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.464731 (E_RNA) where: Base-Base interactions energy: -257.286 where: short stacking energy: -109.178 Base-Backbone interact. energy: -0.009 local terms energy: -109.170046 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -361.024141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.024141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.024141 (E_RNA) where: Base-Base interactions energy: -242.885 where: short stacking energy: -107.620 Base-Backbone interact. energy: -0.111 local terms energy: -118.028644 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -352.168677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.168677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.168677 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -102.892 Base-Backbone interact. energy: -0.067 local terms energy: -107.357820 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -328.887670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.887670 (E_RNA) where: Base-Base interactions energy: -226.671 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.309 local terms energy: -101.907797 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -329.989015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.989015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.989015 (E_RNA) where: Base-Base interactions energy: -223.274 where: short stacking energy: -91.015 Base-Backbone interact. energy: -0.762 local terms energy: -105.952747 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -222.060940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.060940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.060940 (E_RNA) where: Base-Base interactions energy: -140.121 where: short stacking energy: -61.114 Base-Backbone interact. energy: -0.688 local terms energy: -81.252486 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -111.192640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.192640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.192640 (E_RNA) where: Base-Base interactions energy: -45.225 where: short stacking energy: -45.225 Base-Backbone interact. energy: -0.447 local terms energy: -65.520277 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -378.420691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.420691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.420691 (E_RNA) where: Base-Base interactions energy: -258.144 where: short stacking energy: -107.747 Base-Backbone interact. energy: -0.689 local terms energy: -119.587282 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -34.753 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: 334 Temperature: 0.950000 Total energy: -374.328028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.328028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.328028 (E_RNA) where: Base-Base interactions energy: -266.632 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.110 local terms energy: -107.585163 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -17.207 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -379.151607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.151607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.151607 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -114.658 Base-Backbone interact. energy: 0.055 local terms energy: -126.252992 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -33.333 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -351.894332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.894332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.894332 (E_RNA) where: Base-Base interactions energy: -241.289 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.049 local terms energy: -110.556267 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -13.106 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: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -357.596535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.596535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.596535 (E_RNA) where: Base-Base interactions energy: -246.931 where: short stacking energy: -106.720 Base-Backbone interact. energy: -0.295 local terms energy: -110.370011 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -349.411635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.411635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.411635 (E_RNA) where: Base-Base interactions energy: -242.201 where: short stacking energy: -113.055 Base-Backbone interact. energy: -0.018 local terms energy: -107.192513 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -32.682 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: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -326.737001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.737001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.737001 (E_RNA) where: Base-Base interactions energy: -220.764 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.049 local terms energy: -105.924329 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -338.166772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.166772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.166772 (E_RNA) where: Base-Base interactions energy: -233.246 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.069 local terms energy: -104.851802 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -218.031782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.031782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.031782 (E_RNA) where: Base-Base interactions energy: -152.464 where: short stacking energy: -69.892 Base-Backbone interact. energy: -0.363 local terms energy: -65.205141 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -13.032 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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -117.717149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.717149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.717149 (E_RNA) where: Base-Base interactions energy: -43.443 where: short stacking energy: -39.017 Base-Backbone interact. energy: -0.168 local terms energy: -74.106096 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -9.212 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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -385.791457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.791457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.791457 (E_RNA) where: Base-Base interactions energy: -264.943 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.596 local terms energy: -120.252353 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -35.410 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -379.430993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.430993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.430993 (E_RNA) where: Base-Base interactions energy: -269.249 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.001 local terms energy: -110.180929 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -364.240746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.240746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.240746 (E_RNA) where: Base-Base interactions energy: -259.787 where: short stacking energy: -106.013 Base-Backbone interact. energy: -0.288 local terms energy: -104.165201 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -26.147 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -345.318842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.318842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.318842 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -97.731 Base-Backbone interact. energy: 0.196 local terms energy: -103.997559 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -346.897054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.897054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897054 (E_RNA) where: Base-Base interactions energy: -242.421 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.001 local terms energy: -104.474532 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -28.596 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -363.581573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.581573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.581573 (E_RNA) where: Base-Base interactions energy: -250.539 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.012 local terms energy: -113.029816 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -31.805 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -343.341744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.341744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.341744 (E_RNA) where: Base-Base interactions energy: -233.917 where: short stacking energy: -90.729 Base-Backbone interact. energy: -0.106 local terms energy: -109.318736 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -17.301 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -335.569639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.569639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.569639 (E_RNA) where: Base-Base interactions energy: -225.722 where: short stacking energy: -89.454 Base-Backbone interact. energy: -0.871 local terms energy: -108.975864 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -16.785 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -223.628025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.628025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.628025 (E_RNA) where: Base-Base interactions energy: -144.805 where: short stacking energy: -68.759 Base-Backbone interact. energy: 0.391 local terms energy: -79.213564 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -114.588588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.588588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.588588 (E_RNA) where: Base-Base interactions energy: -49.945 where: short stacking energy: -43.979 Base-Backbone interact. energy: -0.448 local terms energy: -64.195508 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -381.765641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.765641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.765641 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -118.176 Base-Backbone interact. energy: -0.002 local terms energy: -122.046683 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -380.389519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.389519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.389519 (E_RNA) where: Base-Base interactions energy: -264.388 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.145 local terms energy: -115.856853 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -357.603617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.603617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.603617 (E_RNA) where: Base-Base interactions energy: -259.322 where: short stacking energy: -105.268 Base-Backbone interact. energy: 0.650 local terms energy: -98.931287 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -361.569010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.569010 (E_RNA) where: Base-Base interactions energy: -252.606 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.642 local terms energy: -108.321368 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -28.711 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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -364.168171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.168171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.168171 (E_RNA) where: Base-Base interactions energy: -246.397 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.729 local terms energy: -117.041962 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -350.769743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.769743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.769743 (E_RNA) where: Base-Base interactions energy: -233.911 where: short stacking energy: -106.884 Base-Backbone interact. energy: 0.078 local terms energy: -116.936360 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -31.383 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: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -337.208658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.208658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.208658 (E_RNA) where: Base-Base interactions energy: -233.309 where: short stacking energy: -91.348 Base-Backbone interact. energy: 0.433 local terms energy: -104.333530 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -32.025 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -328.420520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.420520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.420520 (E_RNA) where: Base-Base interactions energy: -233.416 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.023 local terms energy: -94.982028 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -27.124 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -260.745016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.745016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.745016 (E_RNA) where: Base-Base interactions energy: -166.837 where: short stacking energy: -72.652 Base-Backbone interact. energy: -0.843 local terms energy: -93.064928 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -112.525455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.525455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.525455 (E_RNA) where: Base-Base interactions energy: -42.546 where: short stacking energy: -36.967 Base-Backbone interact. energy: -0.152 local terms energy: -69.827178 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -389.486054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.486054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.486054 (E_RNA) where: Base-Base interactions energy: -267.371 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.158 local terms energy: -121.957853 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -383.500063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.500063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.500063 (E_RNA) where: Base-Base interactions energy: -264.588 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.424 local terms energy: -118.488251 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -366.923069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.923069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.923069 (E_RNA) where: Base-Base interactions energy: -256.623 where: short stacking energy: -98.726 Base-Backbone interact. energy: 0.178 local terms energy: -110.478434 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -28.967 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: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -372.624879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.624879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.624879 (E_RNA) where: Base-Base interactions energy: -253.242 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.375 local terms energy: -119.008330 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -355.998526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.998526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.998526 (E_RNA) where: Base-Base interactions energy: -251.353 where: short stacking energy: -102.959 Base-Backbone interact. energy: -0.645 local terms energy: -104.000415 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -32.155 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: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -344.082323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.082323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.082323 (E_RNA) where: Base-Base interactions energy: -241.384 where: short stacking energy: -107.488 Base-Backbone interact. energy: -0.005 local terms energy: -102.692631 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -32.732 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -345.262348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.262348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.262348 (E_RNA) where: Base-Base interactions energy: -249.455 where: short stacking energy: -102.645 Base-Backbone interact. energy: -0.754 local terms energy: -95.053590 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -350.506364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.506364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.506364 (E_RNA) where: Base-Base interactions energy: -246.393 where: short stacking energy: -105.303 Base-Backbone interact. energy: -0.259 local terms energy: -103.854547 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -30.327 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -263.961926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.961926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.961926 (E_RNA) where: Base-Base interactions energy: -165.635 where: short stacking energy: -70.478 Base-Backbone interact. energy: -0.752 local terms energy: -97.575649 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -112.913948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.913948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.913948 (E_RNA) where: Base-Base interactions energy: -44.131 where: short stacking energy: -44.131 Base-Backbone interact. energy: 0.479 local terms energy: -69.261415 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -394.628837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.628837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.628837 (E_RNA) where: Base-Base interactions energy: -274.106 where: short stacking energy: -126.889 Base-Backbone interact. energy: -0.179 local terms energy: -120.343516 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -379.351370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.351370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.351370 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.709 local terms energy: -120.998332 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -365.263995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.263995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.263995 (E_RNA) where: Base-Base interactions energy: -244.796 where: short stacking energy: -105.501 Base-Backbone interact. energy: -0.908 local terms energy: -119.560585 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -32.268 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: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -355.806754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.806754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.806754 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -101.671 Base-Backbone interact. energy: -0.594 local terms energy: -109.384756 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -349.620440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.620440 (E_RNA) where: Base-Base interactions energy: -241.536 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.130 local terms energy: -107.954317 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -344.614320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.614320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.614320 (E_RNA) where: Base-Base interactions energy: -239.905 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.012 local terms energy: -104.697386 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -31.248 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -325.935125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.935125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.935125 (E_RNA) where: Base-Base interactions energy: -236.663 where: short stacking energy: -85.101 Base-Backbone interact. energy: 0.265 local terms energy: -89.537308 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -337.338953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.338953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.338953 (E_RNA) where: Base-Base interactions energy: -238.539 where: short stacking energy: -91.229 Base-Backbone interact. energy: -0.379 local terms energy: -98.420345 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -253.053370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.053370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.053370 (E_RNA) where: Base-Base interactions energy: -169.396 where: short stacking energy: -70.515 Base-Backbone interact. energy: -0.080 local terms energy: -83.577347 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -11.923 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -106.494591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.494591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.494591 (E_RNA) where: Base-Base interactions energy: -39.184 where: short stacking energy: -38.589 Base-Backbone interact. energy: -0.668 local terms energy: -66.642804 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -2.424 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -391.862579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.862579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.862579 (E_RNA) where: Base-Base interactions energy: -267.020 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.568 local terms energy: -124.274802 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -375.389093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.389093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389093 (E_RNA) where: Base-Base interactions energy: -260.041 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.017 local terms energy: -115.331336 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -32.930 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -366.058836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.058836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.058836 (E_RNA) where: Base-Base interactions energy: -259.707 where: short stacking energy: -106.416 Base-Backbone interact. energy: -0.048 local terms energy: -106.303467 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -361.030936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.030936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.030936 (E_RNA) where: Base-Base interactions energy: -251.216 where: short stacking energy: -106.559 Base-Backbone interact. energy: 0.286 local terms energy: -110.100413 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -343.031757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.031757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.031757 (E_RNA) where: Base-Base interactions energy: -238.679 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.031 local terms energy: -104.321459 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -345.840495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.840495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.840495 (E_RNA) where: Base-Base interactions energy: -247.255 where: short stacking energy: -101.506 Base-Backbone interact. energy: -1.194 local terms energy: -97.391565 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -335.788055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.788055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.788055 (E_RNA) where: Base-Base interactions energy: -234.593 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.407 local terms energy: -100.788103 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -338.240006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.240006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.240006 (E_RNA) where: Base-Base interactions energy: -236.619 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.646 local terms energy: -100.974402 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -227.229906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.229906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.229906 (E_RNA) where: Base-Base interactions energy: -141.701 where: short stacking energy: -68.228 Base-Backbone interact. energy: 0.440 local terms energy: -85.968701 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -123.723517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.723517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.723517 (E_RNA) where: Base-Base interactions energy: -61.960 where: short stacking energy: -37.450 Base-Backbone interact. energy: -0.139 local terms energy: -61.623968 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: 0.975 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: 340 Temperature: 0.900000 Total energy: -381.453633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.453633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.453633 (E_RNA) where: Base-Base interactions energy: -263.613 where: short stacking energy: -113.799 Base-Backbone interact. energy: -1.202 local terms energy: -116.638175 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -385.886197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.886197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.886197 (E_RNA) where: Base-Base interactions energy: -271.497 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.059 local terms energy: -114.330286 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -367.230743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.230743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.230743 (E_RNA) where: Base-Base interactions energy: -267.110 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.401 local terms energy: -99.719738 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -362.113503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.113503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.113503 (E_RNA) where: Base-Base interactions energy: -251.510 where: short stacking energy: -107.071 Base-Backbone interact. energy: -1.147 local terms energy: -109.456960 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -35.324 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -347.322665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.322665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.322665 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.004 local terms energy: -116.199736 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -354.658641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658641 (E_RNA) where: Base-Base interactions energy: -252.462 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.026 local terms energy: -102.170120 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -352.585115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.585115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.585115 (E_RNA) where: Base-Base interactions energy: -238.569 where: short stacking energy: -98.536 Base-Backbone interact. energy: 1.474 local terms energy: -115.490012 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -33.924 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -344.674013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.674013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.674013 (E_RNA) where: Base-Base interactions energy: -237.531 where: short stacking energy: -103.225 Base-Backbone interact. energy: -0.211 local terms energy: -106.931774 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -222.971288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.971288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.971288 (E_RNA) where: Base-Base interactions energy: -142.793 where: short stacking energy: -59.196 Base-Backbone interact. energy: -0.652 local terms energy: -79.526796 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -114.280099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.280099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.280099 (E_RNA) where: Base-Base interactions energy: -47.223 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.200 local terms energy: -66.856922 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -381.100226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.100226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.100226 (E_RNA) where: Base-Base interactions energy: -269.520 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.058 local terms energy: -111.522409 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -34.130 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -382.631690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.631690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.631690 (E_RNA) where: Base-Base interactions energy: -267.392 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.222 local terms energy: -115.017983 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -372.355856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.355856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.355856 (E_RNA) where: Base-Base interactions energy: -255.775 where: short stacking energy: -102.283 Base-Backbone interact. energy: -1.014 local terms energy: -115.567150 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -355.797338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.797338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.797338 (E_RNA) where: Base-Base interactions energy: -247.606 where: short stacking energy: -104.938 Base-Backbone interact. energy: -0.006 local terms energy: -108.185101 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -365.746884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.746884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.746884 (E_RNA) where: Base-Base interactions energy: -247.721 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.087 local terms energy: -117.939112 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -34.737 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -349.204936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.204936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.204936 (E_RNA) where: Base-Base interactions energy: -241.818 where: short stacking energy: -100.068 Base-Backbone interact. energy: -0.231 local terms energy: -107.155893 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -30.286 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -321.615513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.615513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.615513 (E_RNA) where: Base-Base interactions energy: -227.276 where: short stacking energy: -99.293 Base-Backbone interact. energy: -0.100 local terms energy: -94.238911 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -330.399624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.399624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.399624 (E_RNA) where: Base-Base interactions energy: -222.413 where: short stacking energy: -96.014 Base-Backbone interact. energy: -0.050 local terms energy: -107.936761 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -32.478 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: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -217.766693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.766693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.766693 (E_RNA) where: Base-Base interactions energy: -138.386 where: short stacking energy: -54.947 Base-Backbone interact. energy: 0.700 local terms energy: -80.080267 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -111.979044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.979044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.979044 (E_RNA) where: Base-Base interactions energy: -48.488 where: short stacking energy: -43.804 Base-Backbone interact. energy: 1.751 local terms energy: -65.241355 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -383.328689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.328689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.328689 (E_RNA) where: Base-Base interactions energy: -257.792 where: short stacking energy: -111.936 Base-Backbone interact. energy: -0.168 local terms energy: -125.367810 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -377.387659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.387659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.387659 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.712 local terms energy: -121.353539 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -365.072995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.072995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.072995 (E_RNA) where: Base-Base interactions energy: -253.704 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.422 local terms energy: -110.947410 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -364.972578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.972578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.972578 (E_RNA) where: Base-Base interactions energy: -254.393 where: short stacking energy: -114.997 Base-Backbone interact. energy: 0.198 local terms energy: -110.777862 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -30.326 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -371.224190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.224190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.224190 (E_RNA) where: Base-Base interactions energy: -252.735 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.404 local terms energy: -118.085695 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -355.386723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.386723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.386723 (E_RNA) where: Base-Base interactions energy: -243.906 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.330 local terms energy: -111.150728 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -331.007335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.007335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.007335 (E_RNA) where: Base-Base interactions energy: -224.911 where: short stacking energy: -93.602 Base-Backbone interact. energy: 3.833 local terms energy: -109.929285 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.255 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -317.927391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.927391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.927391 (E_RNA) where: Base-Base interactions energy: -204.959 where: short stacking energy: -84.306 Base-Backbone interact. energy: -0.102 local terms energy: -112.866113 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.820 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -217.600923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.600923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.600923 (E_RNA) where: Base-Base interactions energy: -146.147 where: short stacking energy: -63.373 Base-Backbone interact. energy: 1.545 local terms energy: -72.999206 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -10.067 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: 342 Temperature: 1.350000 Total energy: -113.698281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.698281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.698281 (E_RNA) where: Base-Base interactions energy: -53.381 where: short stacking energy: -45.478 Base-Backbone interact. energy: 0.192 local terms energy: -60.509634 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -373.836396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.836396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.836396 (E_RNA) where: Base-Base interactions energy: -254.542 where: short stacking energy: -102.436 Base-Backbone interact. energy: 0.170 local terms energy: -119.464768 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -383.461122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.461122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.461122 (E_RNA) where: Base-Base interactions energy: -259.391 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.501 local terms energy: -123.568759 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -33.612 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -365.359108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.359108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.359108 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -116.559 Base-Backbone interact. energy: -0.593 local terms energy: -105.878459 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -367.808186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.808186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.808186 (E_RNA) where: Base-Base interactions energy: -247.213 where: short stacking energy: -102.591 Base-Backbone interact. energy: -0.650 local terms energy: -119.945469 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -362.247116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.247116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247116 (E_RNA) where: Base-Base interactions energy: -246.520 where: short stacking energy: -102.518 Base-Backbone interact. energy: -0.006 local terms energy: -115.720761 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -343.842431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.842431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.842431 (E_RNA) where: Base-Base interactions energy: -233.161 where: short stacking energy: -90.486 Base-Backbone interact. energy: -1.073 local terms energy: -109.608088 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -26.886 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -331.953882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.953882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.953882 (E_RNA) where: Base-Base interactions energy: -226.489 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.608 local terms energy: -104.856601 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -331.280326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.280326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.280326 (E_RNA) where: Base-Base interactions energy: -237.678 where: short stacking energy: -89.538 Base-Backbone interact. energy: 0.425 local terms energy: -94.026530 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -210.244768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.244768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.244768 (E_RNA) where: Base-Base interactions energy: -136.531 where: short stacking energy: -55.847 Base-Backbone interact. energy: -0.025 local terms energy: -73.688954 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -111.794797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.794797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.794797 (E_RNA) where: Base-Base interactions energy: -30.475 where: short stacking energy: -22.443 Base-Backbone interact. energy: 0.345 local terms energy: -81.664059 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -14.925 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: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -392.478321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.478321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.478321 (E_RNA) where: Base-Base interactions energy: -266.753 where: short stacking energy: -114.362 Base-Backbone interact. energy: -0.324 local terms energy: -125.402057 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -392.567677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.567677 (E_RNA) where: Base-Base interactions energy: -264.411 where: short stacking energy: -119.342 Base-Backbone interact. energy: -0.500 local terms energy: -127.656778 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -374.289793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.289793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.289793 (E_RNA) where: Base-Base interactions energy: -259.929 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.595 local terms energy: -113.766446 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -350.854243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.854243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.854243 (E_RNA) where: Base-Base interactions energy: -238.005 where: short stacking energy: -98.948 Base-Backbone interact. energy: -0.404 local terms energy: -112.445444 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -352.617734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.617734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.617734 (E_RNA) where: Base-Base interactions energy: -247.588 where: short stacking energy: -96.146 Base-Backbone interact. energy: 0.170 local terms energy: -105.199270 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -332.345637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.345637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.345637 (E_RNA) where: Base-Base interactions energy: -237.050 where: short stacking energy: -88.441 Base-Backbone interact. energy: -0.162 local terms energy: -95.133247 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -12.920 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -334.621106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.621106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.621106 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.398 local terms energy: -107.177814 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -329.911059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.911059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911059 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.195 local terms energy: -104.647555 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -18.149 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -213.962938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.962938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.962938 (E_RNA) where: Base-Base interactions energy: -129.192 where: short stacking energy: -59.234 Base-Backbone interact. energy: -0.165 local terms energy: -84.606784 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -141.428243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.428243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.428243 (E_RNA) where: Base-Base interactions energy: -66.344 where: short stacking energy: -43.269 Base-Backbone interact. energy: -0.301 local terms energy: -74.782991 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -385.728887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.728887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.728887 (E_RNA) where: Base-Base interactions energy: -265.452 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.766 local terms energy: -119.511143 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -381.204179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.204179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.204179 (E_RNA) where: Base-Base interactions energy: -264.110 where: short stacking energy: -110.690 Base-Backbone interact. energy: -0.048 local terms energy: -117.045551 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -372.925746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.925746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.925746 (E_RNA) where: Base-Base interactions energy: -266.876 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.312 local terms energy: -105.738297 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -365.484503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.484503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.484503 (E_RNA) where: Base-Base interactions energy: -252.741 where: short stacking energy: -107.402 Base-Backbone interact. energy: -0.474 local terms energy: -112.269124 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.838 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: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -340.209017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.209017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.209017 (E_RNA) where: Base-Base interactions energy: -240.246 where: short stacking energy: -93.389 Base-Backbone interact. energy: -0.636 local terms energy: -99.327285 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -333.303558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.303558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.303558 (E_RNA) where: Base-Base interactions energy: -233.256 where: short stacking energy: -86.380 Base-Backbone interact. energy: -0.068 local terms energy: -99.979897 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -26.375 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -340.486610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.486610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.486610 (E_RNA) where: Base-Base interactions energy: -231.601 where: short stacking energy: -92.942 Base-Backbone interact. energy: -0.634 local terms energy: -108.250756 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -33.701 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: 345 Temperature: 1.250000 Total energy: -293.778487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.778487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.778487 (E_RNA) where: Base-Base interactions energy: -193.327 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.673 local terms energy: -99.778822 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -219.246744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.246744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.246744 (E_RNA) where: Base-Base interactions energy: -147.256 where: short stacking energy: -74.784 Base-Backbone interact. energy: 0.990 local terms energy: -72.980846 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -115.283592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.283592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.283592 (E_RNA) where: Base-Base interactions energy: -43.713 where: short stacking energy: -44.397 Base-Backbone interact. energy: -0.072 local terms energy: -71.498923 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -393.247508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.247508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.247508 (E_RNA) where: Base-Base interactions energy: -273.502 where: short stacking energy: -119.360 Base-Backbone interact. energy: -1.351 local terms energy: -118.394686 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -376.480234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.480234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.480234 (E_RNA) where: Base-Base interactions energy: -255.666 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.369 local terms energy: -120.444557 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -363.010567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.010567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.010567 (E_RNA) where: Base-Base interactions energy: -254.531 where: short stacking energy: -112.211 Base-Backbone interact. energy: -0.697 local terms energy: -107.782816 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -359.650070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.650070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.650070 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -107.626 Base-Backbone interact. energy: -0.133 local terms energy: -113.495767 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -31.405 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -344.994451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.994451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.994451 (E_RNA) where: Base-Base interactions energy: -235.742 where: short stacking energy: -100.352 Base-Backbone interact. energy: 0.667 local terms energy: -109.919571 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -31.015 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -361.558341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.558341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.558341 (E_RNA) where: Base-Base interactions energy: -247.696 where: short stacking energy: -90.145 Base-Backbone interact. energy: -0.587 local terms energy: -113.275026 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -337.070096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.070096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.070096 (E_RNA) where: Base-Base interactions energy: -222.503 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.768 local terms energy: -113.798853 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -31.565 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -322.767550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.767550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.767550 (E_RNA) where: Base-Base interactions energy: -213.437 where: short stacking energy: -91.554 Base-Backbone interact. energy: -0.214 local terms energy: -109.117365 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -205.500409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.500409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.500409 (E_RNA) where: Base-Base interactions energy: -132.525 where: short stacking energy: -59.917 Base-Backbone interact. energy: -0.408 local terms energy: -72.567334 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -10.039 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: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -108.048488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.048488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.048488 (E_RNA) where: Base-Base interactions energy: -34.940 where: short stacking energy: -34.940 Base-Backbone interact. energy: -0.306 local terms energy: -72.801990 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -387.233896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.233896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.233896 (E_RNA) where: Base-Base interactions energy: -263.849 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.001 local terms energy: -123.383434 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -36.554 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: 347 Temperature: 0.950000 Total energy: -380.001880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.001880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.001880 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.803 local terms energy: -125.829211 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -30.858 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: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -365.933166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.933166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.933166 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -100.722 Base-Backbone interact. energy: -0.696 local terms energy: -112.766340 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -16.744 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -339.529667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.529667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.529667 (E_RNA) where: Base-Base interactions energy: -238.822 where: short stacking energy: -95.515 Base-Backbone interact. energy: 0.774 local terms energy: -101.481567 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -368.173356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.173356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.173356 (E_RNA) where: Base-Base interactions energy: -261.110 where: short stacking energy: -111.931 Base-Backbone interact. energy: -0.024 local terms energy: -107.039166 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -346.029838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.029838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.029838 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -105.137 Base-Backbone interact. energy: -0.031 local terms energy: -105.350628 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -30.128 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: 347 Temperature: 1.200000 Total energy: -336.163478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.163478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.163478 (E_RNA) where: Base-Base interactions energy: -235.473 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.115 local terms energy: -100.576035 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -340.697305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.697305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.697305 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -98.416 Base-Backbone interact. energy: -0.401 local terms energy: -106.328301 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -28.713 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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -206.017952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.017952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.017952 (E_RNA) where: Base-Base interactions energy: -129.978 where: short stacking energy: -48.500 Base-Backbone interact. energy: -0.956 local terms energy: -75.084244 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -120.402935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.402935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.402935 (E_RNA) where: Base-Base interactions energy: -45.522 where: short stacking energy: -41.428 Base-Backbone interact. energy: -0.430 local terms energy: -74.450743 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -388.920749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.920749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.920749 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -116.469 Base-Backbone interact. energy: -0.629 local terms energy: -122.677152 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -383.766520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.766520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.766520 (E_RNA) where: Base-Base interactions energy: -258.224 where: short stacking energy: -108.981 Base-Backbone interact. energy: -0.172 local terms energy: -125.370504 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -34.533 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: 348 Temperature: 1.000000 Total energy: -353.475409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.475409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.475409 (E_RNA) where: Base-Base interactions energy: -248.372 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.091 local terms energy: -105.012609 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -28.001 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -360.378758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.378758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.378758 (E_RNA) where: Base-Base interactions energy: -249.371 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.171 local terms energy: -110.836689 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -31.277 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -341.545156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.545156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.545156 (E_RNA) where: Base-Base interactions energy: -243.350 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.631 local terms energy: -97.564069 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -341.168187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.168187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.168187 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.045 local terms energy: -100.652958 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -337.792265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.792265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.792265 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.333 local terms energy: -99.036158 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -31.216 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -309.639283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.639283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.639283 (E_RNA) where: Base-Base interactions energy: -205.700 where: short stacking energy: -74.311 Base-Backbone interact. energy: -0.952 local terms energy: -102.987314 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -131.277240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.277240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.277240 (E_RNA) where: Base-Base interactions energy: -56.876 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.344 local terms energy: -74.057483 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -281.136752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.136752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.136752 (E_RNA) where: Base-Base interactions energy: -200.665 where: short stacking energy: -71.489 Base-Backbone interact. energy: -0.622 local terms energy: -79.849876 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -382.639659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.639659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.639659 (E_RNA) where: Base-Base interactions energy: -264.849 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.002 local terms energy: -117.789384 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -373.603226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.603226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.603226 (E_RNA) where: Base-Base interactions energy: -257.494 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.305 local terms energy: -115.803988 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -371.129300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.129300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.129300 (E_RNA) where: Base-Base interactions energy: -260.898 where: short stacking energy: -114.354 Base-Backbone interact. energy: -0.175 local terms energy: -110.056378 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -354.562374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.562374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.562374 (E_RNA) where: Base-Base interactions energy: -238.646 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.472 local terms energy: -115.443899 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -351.728081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.728081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.728081 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -103.838 Base-Backbone interact. energy: -0.387 local terms energy: -104.907639 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -339.223331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.223331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.223331 (E_RNA) where: Base-Base interactions energy: -238.152 where: short stacking energy: -103.870 Base-Backbone interact. energy: -0.014 local terms energy: -101.057782 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -344.620425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.620425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.620425 (E_RNA) where: Base-Base interactions energy: -227.110 where: short stacking energy: -100.722 Base-Backbone interact. energy: -0.410 local terms energy: -117.100372 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -33.022 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: 349 Temperature: 1.250000 Total energy: -323.897113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.897113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.897113 (E_RNA) where: Base-Base interactions energy: -228.432 where: short stacking energy: -98.924 Base-Backbone interact. energy: -0.910 local terms energy: -94.555335 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -140.339781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.339781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.339781 (E_RNA) where: Base-Base interactions energy: -59.088 where: short stacking energy: -47.818 Base-Backbone interact. energy: -0.310 local terms energy: -80.941304 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -257.884379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.884379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.884379 (E_RNA) where: Base-Base interactions energy: -179.322 where: short stacking energy: -72.116 Base-Backbone interact. energy: -0.401 local terms energy: -78.161012 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -387.068700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.068700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.068700 (E_RNA) where: Base-Base interactions energy: -259.363 where: short stacking energy: -119.241 Base-Backbone interact. energy: -0.017 local terms energy: -127.688718 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -377.043272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.043272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.043272 (E_RNA) where: Base-Base interactions energy: -264.816 where: short stacking energy: -113.247 Base-Backbone interact. energy: -0.009 local terms energy: -112.218150 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -34.588 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -379.589346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.589346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.589346 (E_RNA) where: Base-Base interactions energy: -266.369 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.058 local terms energy: -113.161672 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -349.069743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.069743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.069743 (E_RNA) where: Base-Base interactions energy: -248.413 where: short stacking energy: -89.849 Base-Backbone interact. energy: -0.761 local terms energy: -99.895770 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -354.372058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.372058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.372058 (E_RNA) where: Base-Base interactions energy: -246.805 where: short stacking energy: -106.301 Base-Backbone interact. energy: 0.073 local terms energy: -107.639960 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -312.277087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.277087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.277087 (E_RNA) where: Base-Base interactions energy: -211.697 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.423 local terms energy: -100.157340 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -28.287 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -342.348831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.348831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.348831 (E_RNA) where: Base-Base interactions energy: -230.780 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.084 local terms energy: -111.484194 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -309.851410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.851410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.851410 (E_RNA) where: Base-Base interactions energy: -209.150 where: short stacking energy: -81.126 Base-Backbone interact. energy: -1.038 local terms energy: -99.663575 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -17.670 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -247.943507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.943507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.943507 (E_RNA) where: Base-Base interactions energy: -161.785 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.348 local terms energy: -85.809736 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -18.458 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: 350 Temperature: 1.350000 Total energy: -121.069097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.069097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.069097 (E_RNA) where: Base-Base interactions energy: -53.760 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.229 local terms energy: -67.080475 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -8.161 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: 351 Temperature: 0.900000 Total energy: -376.829050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.829050 (E_RNA) where: Base-Base interactions energy: -260.703 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.047 local terms energy: -116.078868 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -377.716292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.716292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.716292 (E_RNA) where: Base-Base interactions energy: -260.587 where: short stacking energy: -116.587 Base-Backbone interact. energy: 0.380 local terms energy: -117.508984 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -367.200420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.200420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.200420 (E_RNA) where: Base-Base interactions energy: -257.757 where: short stacking energy: -105.195 Base-Backbone interact. energy: -0.422 local terms energy: -109.021479 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -359.914038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.914038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.914038 (E_RNA) where: Base-Base interactions energy: -248.509 where: short stacking energy: -102.316 Base-Backbone interact. energy: -0.743 local terms energy: -110.661873 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -28.663 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: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -351.848814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.848814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.848814 (E_RNA) where: Base-Base interactions energy: -244.689 where: short stacking energy: -97.792 Base-Backbone interact. energy: -0.295 local terms energy: -106.864431 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -29.422 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -367.406561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.406561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.406561 (E_RNA) where: Base-Base interactions energy: -251.078 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.002 local terms energy: -116.326783 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -311.236466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.236466 (E_RNA) where: Base-Base interactions energy: -201.099 where: short stacking energy: -79.316 Base-Backbone interact. energy: -0.051 local terms energy: -110.086815 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -328.284972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.284972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.284972 (E_RNA) where: Base-Base interactions energy: -240.485 where: short stacking energy: -97.691 Base-Backbone interact. energy: 1.866 local terms energy: -89.666291 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -216.917206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.917206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.917206 (E_RNA) where: Base-Base interactions energy: -137.196 where: short stacking energy: -68.827 Base-Backbone interact. energy: 0.183 local terms energy: -79.903733 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -12.556 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -114.622455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.622455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.622455 (E_RNA) where: Base-Base interactions energy: -50.686 where: short stacking energy: -50.686 Base-Backbone interact. energy: -1.371 local terms energy: -62.564909 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -384.543078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.543078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.543078 (E_RNA) where: Base-Base interactions energy: -261.131 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.883 local terms energy: -122.529067 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -36.396 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -377.470612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.470612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470612 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -112.888 Base-Backbone interact. energy: -0.062 local terms energy: -115.872344 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -35.476 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -372.860439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.860439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.860439 (E_RNA) where: Base-Base interactions energy: -253.640 where: short stacking energy: -111.354 Base-Backbone interact. energy: -0.239 local terms energy: -118.982063 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -370.760029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.760029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.760029 (E_RNA) where: Base-Base interactions energy: -266.461 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.135 local terms energy: -104.163792 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -36.612 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -361.961170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.961170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.961170 (E_RNA) where: Base-Base interactions energy: -252.074 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.511 local terms energy: -109.376156 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -341.507324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.507324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.507324 (E_RNA) where: Base-Base interactions energy: -235.857 where: short stacking energy: -97.227 Base-Backbone interact. energy: -0.978 local terms energy: -104.672090 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -332.447516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.447516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.447516 (E_RNA) where: Base-Base interactions energy: -234.235 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.511 local terms energy: -97.701363 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -28.905 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: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -307.831370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.831370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.831370 (E_RNA) where: Base-Base interactions energy: -210.886 where: short stacking energy: -87.700 Base-Backbone interact. energy: -0.053 local terms energy: -96.892052 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -207.905706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.905706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.905706 (E_RNA) where: Base-Base interactions energy: -137.495 where: short stacking energy: -60.716 Base-Backbone interact. energy: -0.713 local terms energy: -69.697730 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -111.096995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.096995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.096995 (E_RNA) where: Base-Base interactions energy: -48.874 where: short stacking energy: -47.378 Base-Backbone interact. energy: -0.135 local terms energy: -62.088150 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -7.312 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: 353 Temperature: 0.900000 Total energy: -379.696756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.696756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.696756 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.309 local terms energy: -110.757015 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -387.748273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.748273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.748273 (E_RNA) where: Base-Base interactions energy: -269.510 where: short stacking energy: -116.603 Base-Backbone interact. energy: -0.503 local terms energy: -117.735290 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -381.792638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.792638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.792638 (E_RNA) where: Base-Base interactions energy: -260.121 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.003 local terms energy: -121.669295 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -375.298520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.298520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.298520 (E_RNA) where: Base-Base interactions energy: -268.009 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.002 local terms energy: -107.287420 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -353.214247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.214247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.214247 (E_RNA) where: Base-Base interactions energy: -249.476 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.621 local terms energy: -103.117810 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -334.924043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.924043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.924043 (E_RNA) where: Base-Base interactions energy: -236.496 where: short stacking energy: -90.576 Base-Backbone interact. energy: -1.441 local terms energy: -96.986924 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -30.202 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -343.124330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.124330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.124330 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -103.174 Base-Backbone interact. energy: 0.866 local terms energy: -108.791266 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -14.576 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: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -275.284087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.284087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.284087 (E_RNA) where: Base-Base interactions energy: -182.790 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.830 local terms energy: -91.664289 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -19.763 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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -210.093975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.093975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.093975 (E_RNA) where: Base-Base interactions energy: -136.495 where: short stacking energy: -65.553 Base-Backbone interact. energy: -0.555 local terms energy: -73.043531 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -9.540 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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -111.711338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.711338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.711338 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -29.011 Base-Backbone interact. energy: 1.192 local terms energy: -65.959731 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -389.382082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.382082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.382082 (E_RNA) where: Base-Base interactions energy: -265.425 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.056 local terms energy: -123.900954 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -370.528477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.528477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.528477 (E_RNA) where: Base-Base interactions energy: -263.309 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.009 local terms energy: -107.209905 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -361.062933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.062933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.062933 (E_RNA) where: Base-Base interactions energy: -241.632 where: short stacking energy: -102.780 Base-Backbone interact. energy: -0.415 local terms energy: -119.016014 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -367.343185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.343185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.343185 (E_RNA) where: Base-Base interactions energy: -252.698 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.003 local terms energy: -114.641946 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -353.280902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.280902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.280902 (E_RNA) where: Base-Base interactions energy: -250.329 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.017 local terms energy: -102.934663 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -356.196292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.196292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.196292 (E_RNA) where: Base-Base interactions energy: -246.931 where: short stacking energy: -111.798 Base-Backbone interact. energy: -0.010 local terms energy: -109.255690 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -33.678 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -330.864330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.864330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.864330 (E_RNA) where: Base-Base interactions energy: -231.934 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.187 local terms energy: -98.743842 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -8.110 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: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -288.387531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.387531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.387531 (E_RNA) where: Base-Base interactions energy: -210.651 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.552 local terms energy: -77.184418 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -206.951311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.951311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.951311 (E_RNA) where: Base-Base interactions energy: -126.251 where: short stacking energy: -60.856 Base-Backbone interact. energy: -0.556 local terms energy: -80.144349 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -11.943 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -118.161481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.161481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.161481 (E_RNA) where: Base-Base interactions energy: -55.742 where: short stacking energy: -39.557 Base-Backbone interact. energy: 0.045 local terms energy: -62.464570 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -384.737354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.737354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.737354 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -119.041 Base-Backbone interact. energy: -0.480 local terms energy: -116.832051 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -377.447807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.447807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.447807 (E_RNA) where: Base-Base interactions energy: -264.088 where: short stacking energy: -111.924 Base-Backbone interact. energy: -0.071 local terms energy: -113.288760 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -369.407671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.407671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.407671 (E_RNA) where: Base-Base interactions energy: -261.302 where: short stacking energy: -112.968 Base-Backbone interact. energy: -0.145 local terms energy: -107.960687 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -366.444108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444108 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -116.675 Base-Backbone interact. energy: 2.906 local terms energy: -113.754880 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -31.946 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: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -360.421489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.421489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.421489 (E_RNA) where: Base-Base interactions energy: -251.455 where: short stacking energy: -103.773 Base-Backbone interact. energy: -0.691 local terms energy: -108.276014 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -14.162 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -338.120195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.120195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.120195 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -87.128 Base-Backbone interact. energy: -0.281 local terms energy: -105.315833 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -321.517747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.517747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.517747 (E_RNA) where: Base-Base interactions energy: -217.489 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.574 local terms energy: -103.453899 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -12.153 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: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -308.241326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.241326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.241326 (E_RNA) where: Base-Base interactions energy: -218.298 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.071 local terms energy: -89.872361 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -227.071992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.071992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.071992 (E_RNA) where: Base-Base interactions energy: -138.980 where: short stacking energy: -60.115 Base-Backbone interact. energy: -1.607 local terms energy: -86.485352 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -15.422 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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -114.467950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.467950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.467950 (E_RNA) where: Base-Base interactions energy: -51.580 where: short stacking energy: -51.580 Base-Backbone interact. energy: -0.083 local terms energy: -62.805239 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -377.696396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.696396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.696396 (E_RNA) where: Base-Base interactions energy: -254.892 where: short stacking energy: -106.726 Base-Backbone interact. energy: -0.001 local terms energy: -122.803434 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -32.660 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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -375.367303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.367303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.367303 (E_RNA) where: Base-Base interactions energy: -264.676 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.487 local terms energy: -110.205066 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -376.033111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.033111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.033111 (E_RNA) where: Base-Base interactions energy: -260.505 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.005 local terms energy: -115.522788 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -355.729374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.729374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.729374 (E_RNA) where: Base-Base interactions energy: -247.563 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.003 local terms energy: -108.163532 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -29.993 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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -356.640627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.640627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.640627 (E_RNA) where: Base-Base interactions energy: -243.822 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.016 local terms energy: -112.802576 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -33.808 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -352.640000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.640000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.640000 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -101.265 Base-Backbone interact. energy: -0.410 local terms energy: -107.498477 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -30.144 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -321.757863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.757863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.757863 (E_RNA) where: Base-Base interactions energy: -234.234 where: short stacking energy: -95.469 Base-Backbone interact. energy: -0.168 local terms energy: -87.355096 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -310.152407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.152407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.152407 (E_RNA) where: Base-Base interactions energy: -216.245 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.713 local terms energy: -93.194568 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.059 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -239.869826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.869826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.869826 (E_RNA) where: Base-Base interactions energy: -158.770 where: short stacking energy: -77.964 Base-Backbone interact. energy: -0.119 local terms energy: -80.980105 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -9.779 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: 356 Temperature: 1.350000 Total energy: -122.161361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.161361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.161361 (E_RNA) where: Base-Base interactions energy: -37.640 where: short stacking energy: -37.640 Base-Backbone interact. energy: -0.287 local terms energy: -84.233547 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -379.193204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.193204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.193204 (E_RNA) where: Base-Base interactions energy: -263.354 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.201 local terms energy: -115.638362 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -33.194 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -388.284144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.284144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.284144 (E_RNA) where: Base-Base interactions energy: -264.197 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.164 local terms energy: -123.922450 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -365.374358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.374358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.374358 (E_RNA) where: Base-Base interactions energy: -250.035 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.261 local terms energy: -115.077908 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -368.197108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.197108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.197108 (E_RNA) where: Base-Base interactions energy: -261.662 where: short stacking energy: -110.224 Base-Backbone interact. energy: -0.618 local terms energy: -105.917437 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -359.902162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.902162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.902162 (E_RNA) where: Base-Base interactions energy: -244.793 where: short stacking energy: -101.957 Base-Backbone interact. energy: -0.077 local terms energy: -115.032578 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -32.051 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -326.769649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.769649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.769649 (E_RNA) where: Base-Base interactions energy: -230.074 where: short stacking energy: -89.170 Base-Backbone interact. energy: 1.509 local terms energy: -98.204664 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -12.967 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -320.327762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.327762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.327762 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -94.959 Base-Backbone interact. energy: -0.107 local terms energy: -84.075918 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -7.576 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: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -256.333807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.333807 (E_RNA) where: Base-Base interactions energy: -175.916 where: short stacking energy: -75.985 Base-Backbone interact. energy: -0.050 local terms energy: -80.367538 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -291.053885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.053885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.053885 (E_RNA) where: Base-Base interactions energy: -202.936 where: short stacking energy: -90.764 Base-Backbone interact. energy: -0.404 local terms energy: -87.714563 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -21.758 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: 357 Temperature: 1.350000 Total energy: -112.513373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.513373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.513373 (E_RNA) where: Base-Base interactions energy: -42.717 where: short stacking energy: -35.803 Base-Backbone interact. energy: -0.426 local terms energy: -69.370303 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -11.367 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: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -390.581818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.581818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.581818 (E_RNA) where: Base-Base interactions energy: -270.393 where: short stacking energy: -123.165 Base-Backbone interact. energy: 2.447 local terms energy: -122.635498 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -35.373 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -386.543292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.543292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.543292 (E_RNA) where: Base-Base interactions energy: -261.876 where: short stacking energy: -121.156 Base-Backbone interact. energy: -1.080 local terms energy: -123.587174 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -372.594515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594515 (E_RNA) where: Base-Base interactions energy: -255.765 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.984 local terms energy: -115.845306 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -368.061783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.061783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.061783 (E_RNA) where: Base-Base interactions energy: -257.974 where: short stacking energy: -103.458 Base-Backbone interact. energy: -0.524 local terms energy: -109.564299 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -331.797168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.797168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.797168 (E_RNA) where: Base-Base interactions energy: -229.049 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.342 local terms energy: -102.406329 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -349.205528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.205528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.205528 (E_RNA) where: Base-Base interactions energy: -245.982 where: short stacking energy: -104.455 Base-Backbone interact. energy: -0.008 local terms energy: -103.215527 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -29.485 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -348.254858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.254858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.254858 (E_RNA) where: Base-Base interactions energy: -234.743 where: short stacking energy: -94.442 Base-Backbone interact. energy: -1.447 local terms energy: -112.065472 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -255.249906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.249906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.249906 (E_RNA) where: Base-Base interactions energy: -165.182 where: short stacking energy: -78.594 Base-Backbone interact. energy: -0.383 local terms energy: -89.685043 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -326.885916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.885916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.885916 (E_RNA) where: Base-Base interactions energy: -227.772 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.829 local terms energy: -98.284740 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -109.817752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.817752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.817752 (E_RNA) where: Base-Base interactions energy: -38.562 where: short stacking energy: -25.156 Base-Backbone interact. energy: 0.348 local terms energy: -71.603772 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: 4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -389.802660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.802660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.802660 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.037 local terms energy: -128.429217 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -379.108381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.108381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.108381 (E_RNA) where: Base-Base interactions energy: -258.463 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.008 local terms energy: -120.637482 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -388.032114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.032114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.032114 (E_RNA) where: Base-Base interactions energy: -271.852 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.794 local terms energy: -115.386652 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -355.501269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.501269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.501269 (E_RNA) where: Base-Base interactions energy: -251.162 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.172 local terms energy: -104.167449 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -362.425326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.425326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.425326 (E_RNA) where: Base-Base interactions energy: -251.212 where: short stacking energy: -107.158 Base-Backbone interact. energy: -1.307 local terms energy: -109.906588 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -27.273 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -356.251301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.251301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.251301 (E_RNA) where: Base-Base interactions energy: -244.581 where: short stacking energy: -100.203 Base-Backbone interact. energy: -0.147 local terms energy: -111.523743 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -31.991 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: 359 Temperature: 1.200000 Total energy: -339.805672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.805672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.805672 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.019 local terms energy: -101.740900 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -332.417435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.417435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.417435 (E_RNA) where: Base-Base interactions energy: -229.247 where: short stacking energy: -99.607 Base-Backbone interact. energy: -0.557 local terms energy: -102.614176 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -219.116043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.116043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.116043 (E_RNA) where: Base-Base interactions energy: -134.808 where: short stacking energy: -60.545 Base-Backbone interact. energy: 0.238 local terms energy: -84.545687 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -112.795993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.795993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.795993 (E_RNA) where: Base-Base interactions energy: -45.745 where: short stacking energy: -41.777 Base-Backbone interact. energy: -0.769 local terms energy: -66.282486 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -386.025172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.025172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.025172 (E_RNA) where: Base-Base interactions energy: -263.518 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.159 local terms energy: -122.348874 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -371.145264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.145264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.145264 (E_RNA) where: Base-Base interactions energy: -255.002 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.419 local terms energy: -115.724289 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -370.225028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.225028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.225028 (E_RNA) where: Base-Base interactions energy: -256.828 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.001 local terms energy: -113.395261 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -360.042257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.042257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.042257 (E_RNA) where: Base-Base interactions energy: -243.870 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.157 local terms energy: -116.014507 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -357.669582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.669582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.669582 (E_RNA) where: Base-Base interactions energy: -255.335 where: short stacking energy: -106.158 Base-Backbone interact. energy: -0.304 local terms energy: -102.030927 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -333.210319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.210319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.210319 (E_RNA) where: Base-Base interactions energy: -230.241 where: short stacking energy: -93.468 Base-Backbone interact. energy: 0.058 local terms energy: -103.027264 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -344.381808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.381808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.381808 (E_RNA) where: Base-Base interactions energy: -243.008 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.551 local terms energy: -100.822777 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -31.324 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: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -324.916012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.916012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.916012 (E_RNA) where: Base-Base interactions energy: -234.133 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.100 local terms energy: -90.683052 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -21.423 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: 360 Temperature: 1.300000 Total energy: -218.577064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.577064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.577064 (E_RNA) where: Base-Base interactions energy: -138.580 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.655 local terms energy: -79.341517 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -112.322202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.322202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.322202 (E_RNA) where: Base-Base interactions energy: -56.599 where: short stacking energy: -49.571 Base-Backbone interact. energy: 0.578 local terms energy: -56.301302 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -385.035064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.035064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.035064 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -115.384 Base-Backbone interact. energy: -0.263 local terms energy: -126.211761 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -379.488648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.488648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.488648 (E_RNA) where: Base-Base interactions energy: -263.441 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.241 local terms energy: -115.806622 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -371.604898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.604898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.604898 (E_RNA) where: Base-Base interactions energy: -261.481 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.196 local terms energy: -109.927545 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -368.606589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.606589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.606589 (E_RNA) where: Base-Base interactions energy: -255.124 where: short stacking energy: -108.225 Base-Backbone interact. energy: 0.180 local terms energy: -113.661941 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -356.420166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.420166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.420166 (E_RNA) where: Base-Base interactions energy: -244.099 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.022 local terms energy: -112.299119 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -30.075 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -338.821759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.821759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.821759 (E_RNA) where: Base-Base interactions energy: -226.972 where: short stacking energy: -94.453 Base-Backbone interact. energy: -0.199 local terms energy: -111.650503 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -29.937 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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -328.507380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.507380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.507380 (E_RNA) where: Base-Base interactions energy: -226.543 where: short stacking energy: -93.828 Base-Backbone interact. energy: -0.107 local terms energy: -101.856665 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -319.643352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.643352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.643352 (E_RNA) where: Base-Base interactions energy: -242.468 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.582 local terms energy: -76.592936 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -215.092214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.092214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.092214 (E_RNA) where: Base-Base interactions energy: -135.462 where: short stacking energy: -68.506 Base-Backbone interact. energy: -0.063 local terms energy: -79.566948 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -109.814702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.814702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.814702 (E_RNA) where: Base-Base interactions energy: -34.903 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.191 local terms energy: -74.721123 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -391.789181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.789181 (E_RNA) where: Base-Base interactions energy: -273.527 where: short stacking energy: -117.484 Base-Backbone interact. energy: 0.080 local terms energy: -118.342791 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -385.741777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.741777 (E_RNA) where: Base-Base interactions energy: -269.382 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.023 local terms energy: -116.337555 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -371.609261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.609261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.609261 (E_RNA) where: Base-Base interactions energy: -256.532 where: short stacking energy: -111.821 Base-Backbone interact. energy: -0.161 local terms energy: -114.915659 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -365.211062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.211062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.211062 (E_RNA) where: Base-Base interactions energy: -249.479 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.000 local terms energy: -115.731571 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -33.356 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -353.989564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.989564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.989564 (E_RNA) where: Base-Base interactions energy: -251.713 where: short stacking energy: -102.601 Base-Backbone interact. energy: -0.921 local terms energy: -101.355753 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -352.201726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.201726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.201726 (E_RNA) where: Base-Base interactions energy: -241.935 where: short stacking energy: -105.477 Base-Backbone interact. energy: -0.325 local terms energy: -109.942365 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -324.822615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.822615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.822615 (E_RNA) where: Base-Base interactions energy: -232.515 where: short stacking energy: -91.659 Base-Backbone interact. energy: 0.981 local terms energy: -93.289194 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -292.688323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.688323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.688323 (E_RNA) where: Base-Base interactions energy: -198.735 where: short stacking energy: -79.784 Base-Backbone interact. energy: -0.055 local terms energy: -93.898354 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -22.144 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: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -231.931270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.931270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.931270 (E_RNA) where: Base-Base interactions energy: -169.053 where: short stacking energy: -73.651 Base-Backbone interact. energy: -0.102 local terms energy: -62.776240 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -105.209609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.209609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.209609 (E_RNA) where: Base-Base interactions energy: -37.084 where: short stacking energy: -31.701 Base-Backbone interact. energy: -1.038 local terms energy: -67.087791 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -385.246268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.246268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246268 (E_RNA) where: Base-Base interactions energy: -261.922 where: short stacking energy: -113.473 Base-Backbone interact. energy: -0.006 local terms energy: -123.318582 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -37.776 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -383.024749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.024749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024749 (E_RNA) where: Base-Base interactions energy: -264.531 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.058 local terms energy: -118.436021 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -369.800387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.800387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.800387 (E_RNA) where: Base-Base interactions energy: -249.683 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.562 local terms energy: -119.556082 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -35.277 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -359.562160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.562160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.562160 (E_RNA) where: Base-Base interactions energy: -249.006 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.435 local terms energy: -110.121817 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -357.508221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.508221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.508221 (E_RNA) where: Base-Base interactions energy: -245.603 where: short stacking energy: -109.684 Base-Backbone interact. energy: -0.002 local terms energy: -111.903297 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -329.003620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.003620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.003620 (E_RNA) where: Base-Base interactions energy: -224.286 where: short stacking energy: -97.052 Base-Backbone interact. energy: 0.183 local terms energy: -104.900883 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -346.478292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.478292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.478292 (E_RNA) where: Base-Base interactions energy: -241.087 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.649 local terms energy: -104.742162 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -31.852 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: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -330.633226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.633226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.633226 (E_RNA) where: Base-Base interactions energy: -222.448 where: short stacking energy: -97.150 Base-Backbone interact. energy: -0.521 local terms energy: -107.664010 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -189.297446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.297446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.297446 (E_RNA) where: Base-Base interactions energy: -119.569 where: short stacking energy: -67.795 Base-Backbone interact. energy: 6.871 local terms energy: -76.599158 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -110.836700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.836700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.836700 (E_RNA) where: Base-Base interactions energy: -31.770 where: short stacking energy: -28.071 Base-Backbone interact. energy: -0.314 local terms energy: -78.753175 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -381.703395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.703395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703395 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -120.370 Base-Backbone interact. energy: -0.020 local terms energy: -117.736541 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -374.672202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.672202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.672202 (E_RNA) where: Base-Base interactions energy: -258.330 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.008 local terms energy: -116.333797 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -33.890 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -379.928142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.928142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.928142 (E_RNA) where: Base-Base interactions energy: -267.505 where: short stacking energy: -106.177 Base-Backbone interact. energy: -1.012 local terms energy: -111.411654 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -31.657 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -378.745586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.745586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.745586 (E_RNA) where: Base-Base interactions energy: -255.840 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.124 local terms energy: -122.781142 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -357.585777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.585777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.585777 (E_RNA) where: Base-Base interactions energy: -251.133 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.002 local terms energy: -106.450807 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -344.576820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.576820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576820 (E_RNA) where: Base-Base interactions energy: -242.960 where: short stacking energy: -99.558 Base-Backbone interact. energy: -0.272 local terms energy: -101.344652 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -342.718683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.718683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.718683 (E_RNA) where: Base-Base interactions energy: -247.387 where: short stacking energy: -97.841 Base-Backbone interact. energy: -1.656 local terms energy: -93.675356 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -332.946835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.946835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.946835 (E_RNA) where: Base-Base interactions energy: -239.355 where: short stacking energy: -91.317 Base-Backbone interact. energy: -0.132 local terms energy: -93.460284 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -15.925 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -201.224507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.224507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.224507 (E_RNA) where: Base-Base interactions energy: -123.286 where: short stacking energy: -65.568 Base-Backbone interact. energy: -0.363 local terms energy: -77.576336 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -127.405662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.405662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.405662 (E_RNA) where: Base-Base interactions energy: -60.634 where: short stacking energy: -57.133 Base-Backbone interact. energy: -0.125 local terms energy: -66.647399 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -381.396006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.396006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396006 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -109.970 Base-Backbone interact. energy: -0.143 local terms energy: -115.565814 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -385.541406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.541406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.541406 (E_RNA) where: Base-Base interactions energy: -267.839 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.042 local terms energy: -117.660214 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -373.793079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.793079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.793079 (E_RNA) where: Base-Base interactions energy: -272.978 where: short stacking energy: -107.627 Base-Backbone interact. energy: -0.633 local terms energy: -100.181639 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -29.395 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -370.508580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.508580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.508580 (E_RNA) where: Base-Base interactions energy: -254.004 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.779 local terms energy: -115.724914 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -354.505734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.505734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.505734 (E_RNA) where: Base-Base interactions energy: -252.637 where: short stacking energy: -105.812 Base-Backbone interact. energy: 1.405 local terms energy: -103.273755 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -341.478146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.478146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.478146 (E_RNA) where: Base-Base interactions energy: -230.981 where: short stacking energy: -97.324 Base-Backbone interact. energy: -0.349 local terms energy: -110.147368 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -335.512513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.512513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.512513 (E_RNA) where: Base-Base interactions energy: -224.460 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.027 local terms energy: -111.026110 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -28.677 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -341.884868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.884868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.884868 (E_RNA) where: Base-Base interactions energy: -235.041 where: short stacking energy: -104.867 Base-Backbone interact. energy: -0.145 local terms energy: -106.698592 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -209.705837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.705837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.705837 (E_RNA) where: Base-Base interactions energy: -138.061 where: short stacking energy: -68.313 Base-Backbone interact. energy: 1.329 local terms energy: -72.974422 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -107.572305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.572305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.572305 (E_RNA) where: Base-Base interactions energy: -39.477 where: short stacking energy: -39.477 Base-Backbone interact. energy: 1.019 local terms energy: -69.114749 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -1.866 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -379.566685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.566685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.566685 (E_RNA) where: Base-Base interactions energy: -255.953 where: short stacking energy: -113.924 Base-Backbone interact. energy: 0.104 local terms energy: -123.717547 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -380.130851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.130851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.130851 (E_RNA) where: Base-Base interactions energy: -260.190 where: short stacking energy: -112.082 Base-Backbone interact. energy: -0.301 local terms energy: -119.639795 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -374.794363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.794363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.794363 (E_RNA) where: Base-Base interactions energy: -258.581 where: short stacking energy: -115.397 Base-Backbone interact. energy: 1.376 local terms energy: -117.589516 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -355.026248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.026248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.026248 (E_RNA) where: Base-Base interactions energy: -255.710 where: short stacking energy: -106.063 Base-Backbone interact. energy: 0.152 local terms energy: -99.468301 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -34.397 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -340.810391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.810391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.810391 (E_RNA) where: Base-Base interactions energy: -238.108 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.350 local terms energy: -102.353217 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -350.055477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.055477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.055477 (E_RNA) where: Base-Base interactions energy: -235.762 where: short stacking energy: -103.597 Base-Backbone interact. energy: -0.698 local terms energy: -113.595416 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -348.380105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.380105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.380105 (E_RNA) where: Base-Base interactions energy: -234.975 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.179 local terms energy: -113.226283 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -32.059 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -324.950663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.950663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.950663 (E_RNA) where: Base-Base interactions energy: -227.177 where: short stacking energy: -79.744 Base-Backbone interact. energy: 0.302 local terms energy: -98.074939 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -123.899513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.899513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.899513 (E_RNA) where: Base-Base interactions energy: -38.368 where: short stacking energy: -35.489 Base-Backbone interact. energy: 0.100 local terms energy: -85.631646 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -164.671108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.671108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.671108 (E_RNA) where: Base-Base interactions energy: -98.169 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.323 local terms energy: -66.178954 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -380.167337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.167337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.167337 (E_RNA) where: Base-Base interactions energy: -265.619 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.004 local terms energy: -114.544069 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -380.918419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.918419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.918419 (E_RNA) where: Base-Base interactions energy: -259.990 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.052 local terms energy: -120.876099 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -32.039 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -372.221837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.221837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.221837 (E_RNA) where: Base-Base interactions energy: -245.677 where: short stacking energy: -103.054 Base-Backbone interact. energy: -0.009 local terms energy: -126.535988 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -35.796 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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -366.120819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.120819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.120819 (E_RNA) where: Base-Base interactions energy: -248.770 where: short stacking energy: -106.443 Base-Backbone interact. energy: -0.371 local terms energy: -116.980155 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -35.289 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: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -366.580569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.580569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.580569 (E_RNA) where: Base-Base interactions energy: -254.948 where: short stacking energy: -110.849 Base-Backbone interact. energy: -0.615 local terms energy: -111.017745 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -353.566304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.566304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.566304 (E_RNA) where: Base-Base interactions energy: -243.271 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.008 local terms energy: -110.287384 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -35.397 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -347.569292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.569292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.569292 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -103.670 Base-Backbone interact. energy: -1.336 local terms energy: -102.760460 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -31.266 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -321.195827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.195827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.195827 (E_RNA) where: Base-Base interactions energy: -223.603 where: short stacking energy: -88.553 Base-Backbone interact. energy: 0.048 local terms energy: -97.640421 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -120.817328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.817328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.817328 (E_RNA) where: Base-Base interactions energy: -43.569 where: short stacking energy: -41.165 Base-Backbone interact. energy: -0.219 local terms energy: -77.028860 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -174.514993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.514993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.514993 (E_RNA) where: Base-Base interactions energy: -104.024 where: short stacking energy: -46.825 Base-Backbone interact. energy: -0.433 local terms energy: -70.058384 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -385.710196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.710196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.710196 (E_RNA) where: Base-Base interactions energy: -264.341 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.204 local terms energy: -121.165415 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -382.910286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.910286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910286 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -111.925 Base-Backbone interact. energy: -1.143 local terms energy: -122.090567 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -367.363515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.363515 (E_RNA) where: Base-Base interactions energy: -247.457 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.693 local terms energy: -119.214387 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -372.659855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.659855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.659855 (E_RNA) where: Base-Base interactions energy: -253.644 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.019 local terms energy: -118.997133 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -363.042851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.042851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.042851 (E_RNA) where: Base-Base interactions energy: -257.057 where: short stacking energy: -101.921 Base-Backbone interact. energy: -0.056 local terms energy: -105.930038 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -349.563890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.563890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.563890 (E_RNA) where: Base-Base interactions energy: -246.249 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.163 local terms energy: -103.151881 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -330.464791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.464791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464791 (E_RNA) where: Base-Base interactions energy: -230.314 where: short stacking energy: -86.068 Base-Backbone interact. energy: 1.123 local terms energy: -101.274017 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -338.900748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.900748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.900748 (E_RNA) where: Base-Base interactions energy: -239.059 where: short stacking energy: -97.632 Base-Backbone interact. energy: -0.064 local terms energy: -99.777403 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -190.954834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.954834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.954834 (E_RNA) where: Base-Base interactions energy: -110.075 where: short stacking energy: -52.523 Base-Backbone interact. energy: -0.298 local terms energy: -80.581936 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -116.264084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264084 (E_RNA) where: Base-Base interactions energy: -48.201 where: short stacking energy: -48.201 Base-Backbone interact. energy: -0.359 local terms energy: -67.704619 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -389.866465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.866465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.866465 (E_RNA) where: Base-Base interactions energy: -272.129 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.180 local terms energy: -117.557395 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -368.252468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.252468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.252468 (E_RNA) where: Base-Base interactions energy: -254.158 where: short stacking energy: -112.945 Base-Backbone interact. energy: -0.356 local terms energy: -113.738777 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -376.275973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.275973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.275973 (E_RNA) where: Base-Base interactions energy: -262.822 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.579 local terms energy: -112.875329 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -36.007 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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -359.780969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.780969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.780969 (E_RNA) where: Base-Base interactions energy: -243.642 where: short stacking energy: -102.654 Base-Backbone interact. energy: -0.976 local terms energy: -115.162462 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -32.735 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -357.924908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.924908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.924908 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.064 local terms energy: -118.741131 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -334.674259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.674259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.674259 (E_RNA) where: Base-Base interactions energy: -238.540 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.153 local terms energy: -95.980599 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -346.931667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.931667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.931667 (E_RNA) where: Base-Base interactions energy: -240.175 where: short stacking energy: -98.401 Base-Backbone interact. energy: 0.209 local terms energy: -106.966570 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -320.469864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.469864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.469864 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.320 local terms energy: -97.137790 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -23.156 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -166.271021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.271021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.271021 (E_RNA) where: Base-Base interactions energy: -99.259 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.515 local terms energy: -66.497582 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -108.188641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.188641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.188641 (E_RNA) where: Base-Base interactions energy: -41.652 where: short stacking energy: -38.164 Base-Backbone interact. energy: 0.446 local terms energy: -66.982603 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -2.820 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -379.953733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.953733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.953733 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.579 local terms energy: -124.072902 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -35.829 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -371.530791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.530791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.530791 (E_RNA) where: Base-Base interactions energy: -266.288 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.161 local terms energy: -105.081600 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -373.081780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.081780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.081780 (E_RNA) where: Base-Base interactions energy: -253.874 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.519 local terms energy: -118.689046 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -357.704203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.704203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.704203 (E_RNA) where: Base-Base interactions energy: -252.467 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.745 local terms energy: -104.491952 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -354.617094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.617094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.617094 (E_RNA) where: Base-Base interactions energy: -243.968 where: short stacking energy: -97.538 Base-Backbone interact. energy: -0.636 local terms energy: -110.012777 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -16.029 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -349.375386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.375386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.375386 (E_RNA) where: Base-Base interactions energy: -247.563 where: short stacking energy: -100.605 Base-Backbone interact. energy: 0.560 local terms energy: -102.372236 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -15.880 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: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -338.234340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.234340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.234340 (E_RNA) where: Base-Base interactions energy: -235.599 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.246 local terms energy: -102.388741 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -331.647069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.647069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.647069 (E_RNA) where: Base-Base interactions energy: -241.422 where: short stacking energy: -99.578 Base-Backbone interact. energy: 1.318 local terms energy: -91.543055 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -195.801538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.801538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.801538 (E_RNA) where: Base-Base interactions energy: -125.787 where: short stacking energy: -58.493 Base-Backbone interact. energy: -0.731 local terms energy: -69.284297 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -7.604 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: 370 Temperature: 1.350000 Total energy: -117.524463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.524463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.524463 (E_RNA) where: Base-Base interactions energy: -46.235 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.095 local terms energy: -71.194319 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -385.887100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.887100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.887100 (E_RNA) where: Base-Base interactions energy: -263.406 where: short stacking energy: -118.808 Base-Backbone interact. energy: -0.420 local terms energy: -122.060310 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -387.011608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.011608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.011608 (E_RNA) where: Base-Base interactions energy: -262.751 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.243 local terms energy: -124.017356 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.422 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -370.636920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.636920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.636920 (E_RNA) where: Base-Base interactions energy: -260.612 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.032 local terms energy: -109.992603 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -372.215614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.215614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.215614 (E_RNA) where: Base-Base interactions energy: -260.650 where: short stacking energy: -108.862 Base-Backbone interact. energy: -1.127 local terms energy: -110.439241 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -35.938 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -360.255308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.255308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.255308 (E_RNA) where: Base-Base interactions energy: -243.721 where: short stacking energy: -105.612 Base-Backbone interact. energy: -0.227 local terms energy: -116.307830 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -333.934792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.934792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.934792 (E_RNA) where: Base-Base interactions energy: -240.404 where: short stacking energy: -98.247 Base-Backbone interact. energy: -0.620 local terms energy: -92.911567 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -333.888564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.888564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.888564 (E_RNA) where: Base-Base interactions energy: -236.915 where: short stacking energy: -95.090 Base-Backbone interact. energy: 0.026 local terms energy: -96.999165 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -15.954 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -334.304413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.304413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.304413 (E_RNA) where: Base-Base interactions energy: -225.605 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.004 local terms energy: -108.695737 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -214.940452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.940452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.940452 (E_RNA) where: Base-Base interactions energy: -130.999 where: short stacking energy: -70.463 Base-Backbone interact. energy: -0.223 local terms energy: -83.718805 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -9.085 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -114.217956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.217956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.217956 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -38.292 Base-Backbone interact. energy: -0.296 local terms energy: -75.582573 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.353 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -387.028114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.028114 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.007 local terms energy: -117.061507 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -377.368204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.368204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.368204 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.039 local terms energy: -119.668860 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -368.076531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.076531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.076531 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.585 local terms energy: -105.884325 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -373.776956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.776956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.776956 (E_RNA) where: Base-Base interactions energy: -248.145 where: short stacking energy: -107.194 Base-Backbone interact. energy: -0.576 local terms energy: -125.056003 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -355.764966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.764966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.764966 (E_RNA) where: Base-Base interactions energy: -239.988 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.054 local terms energy: -115.723307 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -30.585 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -332.942650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.942650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942650 (E_RNA) where: Base-Base interactions energy: -236.461 where: short stacking energy: -89.874 Base-Backbone interact. energy: 0.483 local terms energy: -96.964304 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -354.891529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.891529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.891529 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -101.371 Base-Backbone interact. energy: -0.152 local terms energy: -112.049413 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -330.254076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.254076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.254076 (E_RNA) where: Base-Base interactions energy: -233.639 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.796 local terms energy: -95.818734 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -203.434773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.434773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.434773 (E_RNA) where: Base-Base interactions energy: -128.754 where: short stacking energy: -63.770 Base-Backbone interact. energy: -2.120 local terms energy: -72.560993 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -126.055453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.055453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.055453 (E_RNA) where: Base-Base interactions energy: -53.705 where: short stacking energy: -53.705 Base-Backbone interact. energy: 0.951 local terms energy: -73.302051 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -383.566341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.566341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.566341 (E_RNA) where: Base-Base interactions energy: -259.699 where: short stacking energy: -111.304 Base-Backbone interact. energy: -0.148 local terms energy: -123.719737 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -384.315806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.315806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.315806 (E_RNA) where: Base-Base interactions energy: -268.151 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.603 local terms energy: -115.562639 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -358.728783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.728783 (E_RNA) where: Base-Base interactions energy: -250.492 where: short stacking energy: -105.760 Base-Backbone interact. energy: -0.030 local terms energy: -108.206951 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -357.584865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.584865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.584865 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.012 local terms energy: -99.945979 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -15.090 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -364.105903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.105903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.105903 (E_RNA) where: Base-Base interactions energy: -248.918 where: short stacking energy: -110.769 Base-Backbone interact. energy: -0.002 local terms energy: -115.186336 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -355.413762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.413762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.413762 (E_RNA) where: Base-Base interactions energy: -251.378 where: short stacking energy: -103.094 Base-Backbone interact. energy: 0.408 local terms energy: -104.443822 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -333.432651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.432651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.432651 (E_RNA) where: Base-Base interactions energy: -225.538 where: short stacking energy: -90.771 Base-Backbone interact. energy: 0.464 local terms energy: -108.358653 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -326.652748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.652748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.652748 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.851 local terms energy: -99.522053 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -220.999696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.999696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.999696 (E_RNA) where: Base-Base interactions energy: -133.958 where: short stacking energy: -71.597 Base-Backbone interact. energy: 0.604 local terms energy: -87.645374 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -112.845602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.845602 (E_RNA) where: Base-Base interactions energy: -47.598 where: short stacking energy: -40.453 Base-Backbone interact. energy: 0.322 local terms energy: -65.569788 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -382.864181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.864181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.864181 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.314 local terms energy: -125.225378 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -380.533382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.533382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.533382 (E_RNA) where: Base-Base interactions energy: -262.004 where: short stacking energy: -111.983 Base-Backbone interact. energy: -0.401 local terms energy: -118.129324 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -372.413863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.413863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.413863 (E_RNA) where: Base-Base interactions energy: -257.137 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.587 local terms energy: -114.689603 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -346.255506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.255506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.255506 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -100.153 Base-Backbone interact. energy: -2.138 local terms energy: -104.355438 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -29.125 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -344.935192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.935192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.935192 (E_RNA) where: Base-Base interactions energy: -242.951 where: short stacking energy: -109.616 Base-Backbone interact. energy: -0.002 local terms energy: -101.982244 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -353.242875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.242875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.242875 (E_RNA) where: Base-Base interactions energy: -245.434 where: short stacking energy: -103.769 Base-Backbone interact. energy: -0.168 local terms energy: -107.641096 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -340.992442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.992442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.992442 (E_RNA) where: Base-Base interactions energy: -234.271 where: short stacking energy: -93.792 Base-Backbone interact. energy: -0.066 local terms energy: -106.655133 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -11.072 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -329.600066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.600066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.600066 (E_RNA) where: Base-Base interactions energy: -228.123 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.000 local terms energy: -101.476934 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -32.900 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -221.393882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.393882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.393882 (E_RNA) where: Base-Base interactions energy: -142.104 where: short stacking energy: -68.837 Base-Backbone interact. energy: -0.036 local terms energy: -79.253619 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -106.287053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.287053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.287053 (E_RNA) where: Base-Base interactions energy: -31.916 where: short stacking energy: -31.916 Base-Backbone interact. energy: -0.247 local terms energy: -74.124504 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -2.701 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: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -385.225974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.225974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.225974 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.002 local terms energy: -117.107205 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -380.529283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.529283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.529283 (E_RNA) where: Base-Base interactions energy: -259.641 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.223 local terms energy: -120.665607 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -368.785128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.785128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.785128 (E_RNA) where: Base-Base interactions energy: -252.888 where: short stacking energy: -105.193 Base-Backbone interact. energy: -0.631 local terms energy: -115.266117 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -31.702 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -342.676144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.676144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.676144 (E_RNA) where: Base-Base interactions energy: -244.370 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.001 local terms energy: -98.305225 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -343.176555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.176555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.176555 (E_RNA) where: Base-Base interactions energy: -248.510 where: short stacking energy: -104.421 Base-Backbone interact. energy: -0.423 local terms energy: -94.243914 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -341.310148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.310148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.310148 (E_RNA) where: Base-Base interactions energy: -240.069 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.626 local terms energy: -100.615618 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -341.555863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.555863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.555863 (E_RNA) where: Base-Base interactions energy: -235.245 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.052 local terms energy: -106.258534 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -17.717 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -329.874292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.874292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.874292 (E_RNA) where: Base-Base interactions energy: -221.933 where: short stacking energy: -91.692 Base-Backbone interact. energy: -0.005 local terms energy: -107.936441 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -31.245 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: 375 Temperature: 1.300000 Total energy: -218.857014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.857014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.857014 (E_RNA) where: Base-Base interactions energy: -147.080 where: short stacking energy: -75.259 Base-Backbone interact. energy: 3.181 local terms energy: -74.957748 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -119.505635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.505635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.505635 (E_RNA) where: Base-Base interactions energy: -68.058 where: short stacking energy: -49.766 Base-Backbone interact. energy: -0.178 local terms energy: -51.270344 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -1.910 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -393.874043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.874043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.874043 (E_RNA) where: Base-Base interactions energy: -267.595 where: short stacking energy: -124.354 Base-Backbone interact. energy: 1.042 local terms energy: -127.320208 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -35.756 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -380.213125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.213125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.213125 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -105.801 Base-Backbone interact. energy: 1.128 local terms energy: -119.250362 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -365.961000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.961000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.961000 (E_RNA) where: Base-Base interactions energy: -249.022 where: short stacking energy: -103.081 Base-Backbone interact. energy: -0.697 local terms energy: -116.242244 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -358.237413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.237413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.237413 (E_RNA) where: Base-Base interactions energy: -255.418 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.750 local terms energy: -102.069870 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -15.801 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -355.957640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.957640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.957640 (E_RNA) where: Base-Base interactions energy: -245.688 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.953 local terms energy: -109.316078 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -26.796 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -351.781453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.781453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.781453 (E_RNA) where: Base-Base interactions energy: -238.143 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.173 local terms energy: -113.464739 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.262 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -329.760824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.760824 (E_RNA) where: Base-Base interactions energy: -230.634 where: short stacking energy: -97.891 Base-Backbone interact. energy: -0.006 local terms energy: -99.120740 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -31.166 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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -329.493759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.493759 (E_RNA) where: Base-Base interactions energy: -233.346 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.390 local terms energy: -95.757808 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -189.764299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.764299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.764299 (E_RNA) where: Base-Base interactions energy: -100.609 where: short stacking energy: -46.315 Base-Backbone interact. energy: -0.675 local terms energy: -88.480756 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -9.996 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: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -100.902393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.902393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.902393 (E_RNA) where: Base-Base interactions energy: -32.657 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.222 local terms energy: -68.023359 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -10.601 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -380.334109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.334109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.334109 (E_RNA) where: Base-Base interactions energy: -267.082 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.290 local terms energy: -112.962112 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -33.225 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -378.516899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.516899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.516899 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -110.529 Base-Backbone interact. energy: -0.602 local terms energy: -117.273784 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -35.276 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -367.984674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.984674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.984674 (E_RNA) where: Base-Base interactions energy: -248.157 where: short stacking energy: -112.953 Base-Backbone interact. energy: -0.123 local terms energy: -119.704515 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -375.819328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.819328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.819328 (E_RNA) where: Base-Base interactions energy: -254.306 where: short stacking energy: -103.719 Base-Backbone interact. energy: -1.014 local terms energy: -120.499634 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -356.726331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.726331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.726331 (E_RNA) where: Base-Base interactions energy: -237.319 where: short stacking energy: -105.898 Base-Backbone interact. energy: -0.385 local terms energy: -119.022836 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -348.789886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.789886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.789886 (E_RNA) where: Base-Base interactions energy: -238.756 where: short stacking energy: -107.783 Base-Backbone interact. energy: -1.005 local terms energy: -109.028356 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -329.714404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.714404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.714404 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -93.148 Base-Backbone interact. energy: -0.132 local terms energy: -90.764663 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -24.573 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: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -325.023631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.023631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.023631 (E_RNA) where: Base-Base interactions energy: -224.844 where: short stacking energy: -95.735 Base-Backbone interact. energy: -0.539 local terms energy: -99.640703 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -168.391937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.391937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.391937 (E_RNA) where: Base-Base interactions energy: -99.119 where: short stacking energy: -45.699 Base-Backbone interact. energy: -0.341 local terms energy: -68.931423 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -113.854489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.854489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.854489 (E_RNA) where: Base-Base interactions energy: -50.680 where: short stacking energy: -42.168 Base-Backbone interact. energy: -0.149 local terms energy: -63.025449 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -4.968 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -386.536273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.536273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.536273 (E_RNA) where: Base-Base interactions energy: -267.418 where: short stacking energy: -117.029 Base-Backbone interact. energy: -0.772 local terms energy: -118.345823 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -35.270 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -377.263360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.263360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.263360 (E_RNA) where: Base-Base interactions energy: -270.913 where: short stacking energy: -111.595 Base-Backbone interact. energy: -0.330 local terms energy: -106.020404 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -369.983101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.983101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.983101 (E_RNA) where: Base-Base interactions energy: -253.773 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.280 local terms energy: -115.929542 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -359.512219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.512219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.512219 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -97.607 Base-Backbone interact. energy: -1.071 local terms energy: -108.733072 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -30.098 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: 378 Temperature: 1.100000 Total energy: -368.222305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.222305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.222305 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.071 local terms energy: -112.477059 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -354.717654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.717654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.717654 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -111.097 Base-Backbone interact. energy: -0.747 local terms energy: -109.718528 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -339.554461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.554461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.554461 (E_RNA) where: Base-Base interactions energy: -233.255 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.538 local terms energy: -105.761306 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -331.185475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.185475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.185475 (E_RNA) where: Base-Base interactions energy: -223.175 where: short stacking energy: -95.108 Base-Backbone interact. energy: -0.013 local terms energy: -107.997554 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -121.123377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.123377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.123377 (E_RNA) where: Base-Base interactions energy: -46.085 where: short stacking energy: -46.085 Base-Backbone interact. energy: -0.344 local terms energy: -74.693993 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -189.971544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.971544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.971544 (E_RNA) where: Base-Base interactions energy: -111.750 where: short stacking energy: -56.725 Base-Backbone interact. energy: 1.430 local terms energy: -79.650725 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -6.963 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: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -372.356164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.356164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.356164 (E_RNA) where: Base-Base interactions energy: -258.847 where: short stacking energy: -116.723 Base-Backbone interact. energy: -0.109 local terms energy: -113.400176 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -32.579 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -383.067648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.067648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.067648 (E_RNA) where: Base-Base interactions energy: -265.177 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.762 local terms energy: -117.128968 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -377.728642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.728642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.728642 (E_RNA) where: Base-Base interactions energy: -259.747 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.004 local terms energy: -117.978342 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -365.061471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.061471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.061471 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -111.904 Base-Backbone interact. energy: -1.311 local terms energy: -106.135567 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -360.566512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.566512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.566512 (E_RNA) where: Base-Base interactions energy: -249.207 where: short stacking energy: -105.136 Base-Backbone interact. energy: -0.501 local terms energy: -110.859091 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -350.267272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.267272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.267272 (E_RNA) where: Base-Base interactions energy: -246.830 where: short stacking energy: -106.382 Base-Backbone interact. energy: -0.001 local terms energy: -103.435757 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -30.508 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -335.700866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.700866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.700866 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.118 local terms energy: -106.784775 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.274 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: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -327.713675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.713675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.713675 (E_RNA) where: Base-Base interactions energy: -228.776 where: short stacking energy: -97.812 Base-Backbone interact. energy: -1.712 local terms energy: -97.225653 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -131.860459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.860459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.860459 (E_RNA) where: Base-Base interactions energy: -70.517 where: short stacking energy: -44.666 Base-Backbone interact. energy: 0.341 local terms energy: -61.685193 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -200.868976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.868976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.868976 (E_RNA) where: Base-Base interactions energy: -136.601 where: short stacking energy: -49.931 Base-Backbone interact. energy: 0.548 local terms energy: -64.816024 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -385.528255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.528255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.528255 (E_RNA) where: Base-Base interactions energy: -263.427 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.523 local terms energy: -121.578471 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -385.478281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.478281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.478281 (E_RNA) where: Base-Base interactions energy: -268.782 where: short stacking energy: -121.665 Base-Backbone interact. energy: -0.018 local terms energy: -116.678533 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -373.809836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.809836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.809836 (E_RNA) where: Base-Base interactions energy: -250.177 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.088 local terms energy: -123.544083 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -374.737444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.737444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.737444 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.216 local terms energy: -116.075010 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -37.397 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -364.314623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.314623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.314623 (E_RNA) where: Base-Base interactions energy: -255.543 where: short stacking energy: -107.399 Base-Backbone interact. energy: -0.416 local terms energy: -108.356010 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -30.022 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: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -353.827781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.827781 (E_RNA) where: Base-Base interactions energy: -248.174 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.010 local terms energy: -105.644097 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -331.222472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.222472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.222472 (E_RNA) where: Base-Base interactions energy: -226.432 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.432 local terms energy: -104.358272 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -335.741433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.741433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.741433 (E_RNA) where: Base-Base interactions energy: -229.310 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.472 local terms energy: -105.960079 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -13.426 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -201.364124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.364124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.364124 (E_RNA) where: Base-Base interactions energy: -126.153 where: short stacking energy: -59.849 Base-Backbone interact. energy: -0.654 local terms energy: -74.557586 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -8.973 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -113.898947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.898947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.898947 (E_RNA) where: Base-Base interactions energy: -47.972 where: short stacking energy: -37.862 Base-Backbone interact. energy: -0.120 local terms energy: -65.807219 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -386.711288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.711288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.711288 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -119.914 Base-Backbone interact. energy: -0.131 local terms energy: -123.634544 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -384.117670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.117670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.117670 (E_RNA) where: Base-Base interactions energy: -267.186 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.000 local terms energy: -116.931543 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -376.400124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.400124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.400124 (E_RNA) where: Base-Base interactions energy: -262.716 where: short stacking energy: -120.083 Base-Backbone interact. energy: 1.364 local terms energy: -115.048541 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -360.264002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.264002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.264002 (E_RNA) where: Base-Base interactions energy: -246.881 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.219 local terms energy: -113.164397 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -346.761865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.761865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.761865 (E_RNA) where: Base-Base interactions energy: -240.126 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.321 local terms energy: -106.315082 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -339.340837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.340837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.340837 (E_RNA) where: Base-Base interactions energy: -229.930 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.099 local terms energy: -109.311263 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -28.318 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: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -326.939878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.939878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.939878 (E_RNA) where: Base-Base interactions energy: -224.401 where: short stacking energy: -104.580 Base-Backbone interact. energy: -1.576 local terms energy: -100.963345 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -333.589847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.589847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.589847 (E_RNA) where: Base-Base interactions energy: -224.676 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.583 local terms energy: -108.330382 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -26.351 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: 381 Temperature: 1.300000 Total energy: -207.547322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.547322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.547322 (E_RNA) where: Base-Base interactions energy: -124.759 where: short stacking energy: -50.852 Base-Backbone interact. energy: 0.475 local terms energy: -83.262474 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -107.171079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.171079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.171079 (E_RNA) where: Base-Base interactions energy: -44.064 where: short stacking energy: -40.871 Base-Backbone interact. energy: 1.727 local terms energy: -64.834130 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -386.458177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.458177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.458177 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -110.885 Base-Backbone interact. energy: -0.043 local terms energy: -122.118025 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -377.413429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.413429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.413429 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -113.431 Base-Backbone interact. energy: -0.002 local terms energy: -113.906763 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -373.673797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.673797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.673797 (E_RNA) where: Base-Base interactions energy: -253.391 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.589 local terms energy: -119.693412 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -364.433304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.433304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.433304 (E_RNA) where: Base-Base interactions energy: -254.079 where: short stacking energy: -107.619 Base-Backbone interact. energy: -1.156 local terms energy: -109.197993 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -355.559379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.559379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.559379 (E_RNA) where: Base-Base interactions energy: -247.089 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.027 local terms energy: -108.443095 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -30.528 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -346.811912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.811912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.811912 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -94.062 Base-Backbone interact. energy: -0.004 local terms energy: -105.594726 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -15.798 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -299.729368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.729368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.729368 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.258 local terms energy: -87.346838 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -331.461221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.461221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.461221 (E_RNA) where: Base-Base interactions energy: -229.662 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.035 local terms energy: -101.764462 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -219.649863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.649863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.649863 (E_RNA) where: Base-Base interactions energy: -134.251 where: short stacking energy: -57.563 Base-Backbone interact. energy: -1.251 local terms energy: -84.147994 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -104.613707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.613707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.613707 (E_RNA) where: Base-Base interactions energy: -36.651 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.721 local terms energy: -67.242351 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: 4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -375.670200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.670200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.670200 (E_RNA) where: Base-Base interactions energy: -259.518 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.240 local terms energy: -115.911883 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -381.447326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.447326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.447326 (E_RNA) where: Base-Base interactions energy: -261.029 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.828 local terms energy: -119.591017 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -367.315006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.315006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315006 (E_RNA) where: Base-Base interactions energy: -256.381 where: short stacking energy: -108.787 Base-Backbone interact. energy: -0.001 local terms energy: -110.933572 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -361.958397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.958397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958397 (E_RNA) where: Base-Base interactions energy: -248.555 where: short stacking energy: -98.280 Base-Backbone interact. energy: -0.303 local terms energy: -113.100526 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -339.189745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.189745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.189745 (E_RNA) where: Base-Base interactions energy: -236.085 where: short stacking energy: -100.988 Base-Backbone interact. energy: -1.590 local terms energy: -101.514846 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -323.656500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.656500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.656500 (E_RNA) where: Base-Base interactions energy: -226.266 where: short stacking energy: -96.163 Base-Backbone interact. energy: -1.256 local terms energy: -96.134319 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -327.500160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.500160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.500160 (E_RNA) where: Base-Base interactions energy: -234.271 where: short stacking energy: -91.547 Base-Backbone interact. energy: -0.255 local terms energy: -92.974193 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -254.049200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.049200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.049200 (E_RNA) where: Base-Base interactions energy: -168.233 where: short stacking energy: -75.990 Base-Backbone interact. energy: 1.828 local terms energy: -87.644888 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -288.341051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.341051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.341051 (E_RNA) where: Base-Base interactions energy: -196.416 where: short stacking energy: -80.808 Base-Backbone interact. energy: -1.084 local terms energy: -90.841122 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -107.436664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.436664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.436664 (E_RNA) where: Base-Base interactions energy: -37.413 where: short stacking energy: -35.869 Base-Backbone interact. energy: -0.488 local terms energy: -69.535514 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -392.269709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.269709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.269709 (E_RNA) where: Base-Base interactions energy: -271.215 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.244 local terms energy: -120.810664 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -383.773990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.773990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.773990 (E_RNA) where: Base-Base interactions energy: -271.622 where: short stacking energy: -115.814 Base-Backbone interact. energy: -0.513 local terms energy: -111.639553 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -366.486023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.486023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.486023 (E_RNA) where: Base-Base interactions energy: -247.833 where: short stacking energy: -105.554 Base-Backbone interact. energy: -0.460 local terms energy: -118.193555 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -32.197 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -363.722796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.722796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.722796 (E_RNA) where: Base-Base interactions energy: -252.150 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.053 local terms energy: -111.519107 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -336.691593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.691593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.691593 (E_RNA) where: Base-Base interactions energy: -232.856 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.420 local terms energy: -103.415356 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -25.818 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -343.297698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.297698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.297698 (E_RNA) where: Base-Base interactions energy: -227.656 where: short stacking energy: -96.381 Base-Backbone interact. energy: -0.104 local terms energy: -115.538086 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -320.978536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.978536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.978536 (E_RNA) where: Base-Base interactions energy: -227.455 where: short stacking energy: -91.204 Base-Backbone interact. energy: -0.482 local terms energy: -93.041934 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -24.915 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -259.526789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.526789 (E_RNA) where: Base-Base interactions energy: -170.292 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.938 local terms energy: -88.296568 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -308.187512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.187512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.187512 (E_RNA) where: Base-Base interactions energy: -206.406 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.126 local terms energy: -101.655307 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -15.043 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -111.500424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.500424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.500424 (E_RNA) where: Base-Base interactions energy: -45.002 where: short stacking energy: -38.710 Base-Backbone interact. energy: -0.344 local terms energy: -66.154598 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -384.914548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.914548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.914548 (E_RNA) where: Base-Base interactions energy: -274.882 where: short stacking energy: -124.817 Base-Backbone interact. energy: -1.234 local terms energy: -108.798467 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -32.965 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -370.479106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.479106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.479106 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.595 local terms energy: -122.550391 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -378.935909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.935909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.935909 (E_RNA) where: Base-Base interactions energy: -263.553 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.445 local terms energy: -114.938332 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -365.522825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.522825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.522825 (E_RNA) where: Base-Base interactions energy: -248.498 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.436 local terms energy: -116.588989 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -329.098928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.098928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098928 (E_RNA) where: Base-Base interactions energy: -228.763 where: short stacking energy: -84.893 Base-Backbone interact. energy: 0.045 local terms energy: -100.381451 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -348.132206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.132206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.132206 (E_RNA) where: Base-Base interactions energy: -243.132 where: short stacking energy: -95.619 Base-Backbone interact. energy: -0.312 local terms energy: -104.688484 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -12.704 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -333.257086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.257086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.257086 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -94.313 Base-Backbone interact. energy: -0.420 local terms energy: -101.022757 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -331.906272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.906272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.906272 (E_RNA) where: Base-Base interactions energy: -242.426 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.235 local terms energy: -89.244986 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -28.250 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -248.950592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.950592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.950592 (E_RNA) where: Base-Base interactions energy: -160.070 where: short stacking energy: -73.059 Base-Backbone interact. energy: -0.448 local terms energy: -88.432646 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -109.577329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.577329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.577329 (E_RNA) where: Base-Base interactions energy: -41.610 where: short stacking energy: -27.184 Base-Backbone interact. energy: -0.485 local terms energy: -67.481793 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -383.161557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.161557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.161557 (E_RNA) where: Base-Base interactions energy: -263.252 where: short stacking energy: -112.744 Base-Backbone interact. energy: -0.636 local terms energy: -119.273637 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -33.370 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: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -389.096425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.096425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.096425 (E_RNA) where: Base-Base interactions energy: -268.026 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.890 local terms energy: -120.180544 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -374.377437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.377437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.377437 (E_RNA) where: Base-Base interactions energy: -260.154 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.300 local terms energy: -113.922776 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -362.673733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.673733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.673733 (E_RNA) where: Base-Base interactions energy: -256.417 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.194 local terms energy: -106.062445 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -360.987853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.987853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.987853 (E_RNA) where: Base-Base interactions energy: -252.387 where: short stacking energy: -105.845 Base-Backbone interact. energy: -0.218 local terms energy: -108.382690 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -356.165434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.165434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.165434 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.027 local terms energy: -105.140157 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -325.018015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.018015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.018015 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.807 local terms energy: -97.735201 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -265.658746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.658746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.658746 (E_RNA) where: Base-Base interactions energy: -164.556 where: short stacking energy: -79.209 Base-Backbone interact. energy: -0.079 local terms energy: -101.024168 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -241.923704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.923704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.923704 (E_RNA) where: Base-Base interactions energy: -165.680 where: short stacking energy: -66.365 Base-Backbone interact. energy: 0.790 local terms energy: -77.033498 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -129.282000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.282000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.282000 (E_RNA) where: Base-Base interactions energy: -56.686 where: short stacking energy: -45.137 Base-Backbone interact. energy: 0.263 local terms energy: -72.859772 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -382.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.412153 (E_RNA) where: Base-Base interactions energy: -273.329 where: short stacking energy: -115.063 Base-Backbone interact. energy: -0.001 local terms energy: -109.081859 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -379.150146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.150146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.150146 (E_RNA) where: Base-Base interactions energy: -260.189 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.064 local terms energy: -118.897599 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -375.283394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.283394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.283394 (E_RNA) where: Base-Base interactions energy: -267.789 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.307 local terms energy: -107.188118 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -360.198535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.198535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.198535 (E_RNA) where: Base-Base interactions energy: -253.114 where: short stacking energy: -103.105 Base-Backbone interact. energy: -0.009 local terms energy: -107.075531 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -353.263024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.263024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.263024 (E_RNA) where: Base-Base interactions energy: -251.285 where: short stacking energy: -101.824 Base-Backbone interact. energy: 0.475 local terms energy: -102.452643 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -338.696024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.696024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696024 (E_RNA) where: Base-Base interactions energy: -233.144 where: short stacking energy: -89.177 Base-Backbone interact. energy: -0.601 local terms energy: -104.950393 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -337.335259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.335259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.335259 (E_RNA) where: Base-Base interactions energy: -243.339 where: short stacking energy: -103.400 Base-Backbone interact. energy: -1.067 local terms energy: -92.929404 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -236.885831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.885831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.885831 (E_RNA) where: Base-Base interactions energy: -156.752 where: short stacking energy: -67.659 Base-Backbone interact. energy: -1.281 local terms energy: -78.852893 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -12.878 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -274.896593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.896593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.896593 (E_RNA) where: Base-Base interactions energy: -177.552 where: short stacking energy: -71.696 Base-Backbone interact. energy: -0.014 local terms energy: -97.330287 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -21.553 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -118.648572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.648572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.648572 (E_RNA) where: Base-Base interactions energy: -42.128 where: short stacking energy: -36.617 Base-Backbone interact. energy: -0.383 local terms energy: -76.137841 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -15.194 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: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -387.105316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.105316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105316 (E_RNA) where: Base-Base interactions energy: -265.984 where: short stacking energy: -112.743 Base-Backbone interact. energy: -0.964 local terms energy: -120.157153 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -31.967 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -382.263818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.263818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.263818 (E_RNA) where: Base-Base interactions energy: -263.444 where: short stacking energy: -117.562 Base-Backbone interact. energy: 0.267 local terms energy: -119.086589 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -364.389412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.389412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.389412 (E_RNA) where: Base-Base interactions energy: -259.346 where: short stacking energy: -108.267 Base-Backbone interact. energy: -0.001 local terms energy: -105.041580 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -362.279383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.279383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.279383 (E_RNA) where: Base-Base interactions energy: -252.409 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.004 local terms energy: -109.865512 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -362.425410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.425410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.425410 (E_RNA) where: Base-Base interactions energy: -250.500 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.002 local terms energy: -111.923289 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -324.132771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.132771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.132771 (E_RNA) where: Base-Base interactions energy: -222.332 where: short stacking energy: -97.601 Base-Backbone interact. energy: -0.568 local terms energy: -101.233155 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -347.398755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.398755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.398755 (E_RNA) where: Base-Base interactions energy: -240.404 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.174 local terms energy: -106.820573 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -236.337252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.337252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.337252 (E_RNA) where: Base-Base interactions energy: -147.030 where: short stacking energy: -75.454 Base-Backbone interact. energy: -0.638 local terms energy: -88.669530 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -305.341540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.341540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.341540 (E_RNA) where: Base-Base interactions energy: -207.447 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.222 local terms energy: -97.672464 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -117.880263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.880263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.880263 (E_RNA) where: Base-Base interactions energy: -48.316 where: short stacking energy: -48.316 Base-Backbone interact. energy: -0.135 local terms energy: -69.429899 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -382.357714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.357714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.357714 (E_RNA) where: Base-Base interactions energy: -268.627 where: short stacking energy: -113.724 Base-Backbone interact. energy: -0.008 local terms energy: -113.722669 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -386.256982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.256982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.256982 (E_RNA) where: Base-Base interactions energy: -268.678 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.927 local terms energy: -116.651714 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -365.370612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.370612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.370612 (E_RNA) where: Base-Base interactions energy: -249.424 where: short stacking energy: -104.285 Base-Backbone interact. energy: -0.026 local terms energy: -115.919957 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -371.035332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.035332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.035332 (E_RNA) where: Base-Base interactions energy: -253.593 where: short stacking energy: -119.711 Base-Backbone interact. energy: -0.001 local terms energy: -117.441759 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -348.234906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.234906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.234906 (E_RNA) where: Base-Base interactions energy: -251.437 where: short stacking energy: -106.581 Base-Backbone interact. energy: -0.001 local terms energy: -96.797274 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -326.295149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.295149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.295149 (E_RNA) where: Base-Base interactions energy: -221.898 where: short stacking energy: -92.815 Base-Backbone interact. energy: -0.062 local terms energy: -104.334505 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -343.042912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.042912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.042912 (E_RNA) where: Base-Base interactions energy: -235.321 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.267 local terms energy: -107.455348 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -316.917125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.917125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.917125 (E_RNA) where: Base-Base interactions energy: -215.898 where: short stacking energy: -88.987 Base-Backbone interact. energy: -0.024 local terms energy: -100.995483 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -15.336 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: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -211.982409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.982409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.982409 (E_RNA) where: Base-Base interactions energy: -136.800 where: short stacking energy: -62.990 Base-Backbone interact. energy: 0.419 local terms energy: -75.600737 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -112.785808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.785808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.785808 (E_RNA) where: Base-Base interactions energy: -54.533 where: short stacking energy: -49.846 Base-Backbone interact. energy: -0.634 local terms energy: -57.618725 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -390.715059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.715059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715059 (E_RNA) where: Base-Base interactions energy: -277.319 where: short stacking energy: -124.262 Base-Backbone interact. energy: -0.006 local terms energy: -113.389271 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -368.688452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.688452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.688452 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.283 local terms energy: -111.698819 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -372.216877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.216877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216877 (E_RNA) where: Base-Base interactions energy: -258.651 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.635 local terms energy: -112.930795 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -33.526 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -356.517363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.517363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.517363 (E_RNA) where: Base-Base interactions energy: -248.619 where: short stacking energy: -95.979 Base-Backbone interact. energy: 0.583 local terms energy: -108.482023 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -363.635350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.635350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.635350 (E_RNA) where: Base-Base interactions energy: -248.980 where: short stacking energy: -109.967 Base-Backbone interact. energy: 0.594 local terms energy: -115.250125 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -33.424 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -335.001324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.001324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.001324 (E_RNA) where: Base-Base interactions energy: -232.615 where: short stacking energy: -100.879 Base-Backbone interact. energy: -1.012 local terms energy: -101.374367 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -321.179724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.179724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.179724 (E_RNA) where: Base-Base interactions energy: -223.866 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.076 local terms energy: -97.237681 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -13.971 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: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -330.031540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.031540 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -101.704 Base-Backbone interact. energy: 0.206 local terms energy: -93.269079 where: bonds (distance) C4'-P energy: -8.586 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -212.211127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.211127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.211127 (E_RNA) where: Base-Base interactions energy: -137.407 where: short stacking energy: -54.812 Base-Backbone interact. energy: 0.147 local terms energy: -74.951158 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -5.407 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -105.448712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.448712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.448712 (E_RNA) where: Base-Base interactions energy: -32.201 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.714 local terms energy: -72.533942 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -389.494957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.494957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.494957 (E_RNA) where: Base-Base interactions energy: -262.440 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.589 local terms energy: -126.466566 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -371.297674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.297674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.297674 (E_RNA) where: Base-Base interactions energy: -255.020 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.200 local terms energy: -116.077750 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -378.434694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.434694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.434694 (E_RNA) where: Base-Base interactions energy: -267.321 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.178 local terms energy: -110.935932 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -360.277171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.277171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.277171 (E_RNA) where: Base-Base interactions energy: -244.273 where: short stacking energy: -102.316 Base-Backbone interact. energy: -0.470 local terms energy: -115.533744 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -32.090 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -340.733215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.733215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.733215 (E_RNA) where: Base-Base interactions energy: -233.644 where: short stacking energy: -95.754 Base-Backbone interact. energy: -0.120 local terms energy: -106.968881 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -28.527 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: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -338.186312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.186312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.186312 (E_RNA) where: Base-Base interactions energy: -232.931 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.643 local terms energy: -104.612672 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -16.605 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -332.283409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.283409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.283409 (E_RNA) where: Base-Base interactions energy: -236.345 where: short stacking energy: -96.141 Base-Backbone interact. energy: -0.168 local terms energy: -95.770740 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -320.192934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.192934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.192934 (E_RNA) where: Base-Base interactions energy: -227.566 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.033 local terms energy: -92.594403 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -26.951 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -214.503187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.503187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.503187 (E_RNA) where: Base-Base interactions energy: -147.637 where: short stacking energy: -66.156 Base-Backbone interact. energy: -0.059 local terms energy: -66.807130 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -111.497935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.497935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.497935 (E_RNA) where: Base-Base interactions energy: -48.660 where: short stacking energy: -38.556 Base-Backbone interact. energy: -0.100 local terms energy: -62.737715 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -385.871682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.871682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.871682 (E_RNA) where: Base-Base interactions energy: -272.932 where: short stacking energy: -122.912 Base-Backbone interact. energy: -0.001 local terms energy: -112.938280 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -16.932 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -360.870960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.870960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.870960 (E_RNA) where: Base-Base interactions energy: -254.599 where: short stacking energy: -112.873 Base-Backbone interact. energy: -1.061 local terms energy: -105.210945 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -15.340 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -372.345223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.345223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345223 (E_RNA) where: Base-Base interactions energy: -260.936 where: short stacking energy: -110.712 Base-Backbone interact. energy: 2.270 local terms energy: -113.679385 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -372.428231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.428231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.428231 (E_RNA) where: Base-Base interactions energy: -264.283 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.610 local terms energy: -107.534923 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -357.875298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.875298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.875298 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.592 local terms energy: -114.290916 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -357.103881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.103881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.103881 (E_RNA) where: Base-Base interactions energy: -250.285 where: short stacking energy: -113.097 Base-Backbone interact. energy: 0.106 local terms energy: -106.924008 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -32.740 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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -324.137062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.137062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.137062 (E_RNA) where: Base-Base interactions energy: -224.483 where: short stacking energy: -92.066 Base-Backbone interact. energy: -0.655 local terms energy: -98.998897 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -335.414801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.414801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.414801 (E_RNA) where: Base-Base interactions energy: -226.558 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.804 local terms energy: -108.052643 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -223.160409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.160409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.160409 (E_RNA) where: Base-Base interactions energy: -136.436 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.092 local terms energy: -86.632519 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -108.497906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.497906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.497906 (E_RNA) where: Base-Base interactions energy: -30.518 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.158 local terms energy: -77.821558 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -378.640868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.640868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.640868 (E_RNA) where: Base-Base interactions energy: -258.900 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.065 local terms energy: -119.675730 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -369.107444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.107444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.107444 (E_RNA) where: Base-Base interactions energy: -264.558 where: short stacking energy: -103.217 Base-Backbone interact. energy: -0.018 local terms energy: -104.531891 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -369.580470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.580470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.580470 (E_RNA) where: Base-Base interactions energy: -262.893 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.004 local terms energy: -106.683267 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -360.792096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.792096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.792096 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -105.161 Base-Backbone interact. energy: -0.618 local terms energy: -118.244034 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -31.889 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -360.821176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.821176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.821176 (E_RNA) where: Base-Base interactions energy: -248.028 where: short stacking energy: -105.985 Base-Backbone interact. energy: -0.174 local terms energy: -112.618834 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -349.828005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828005 (E_RNA) where: Base-Base interactions energy: -249.849 where: short stacking energy: -97.301 Base-Backbone interact. energy: -0.020 local terms energy: -99.958987 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -11.413 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: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -329.933790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.933790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.933790 (E_RNA) where: Base-Base interactions energy: -226.036 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.455 local terms energy: -103.443474 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -332.603636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.603636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.603636 (E_RNA) where: Base-Base interactions energy: -230.504 where: short stacking energy: -103.351 Base-Backbone interact. energy: -0.066 local terms energy: -102.032859 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -257.366134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.366134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.366134 (E_RNA) where: Base-Base interactions energy: -163.587 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.662 local terms energy: -93.117249 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -107.110396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.110396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.110396 (E_RNA) where: Base-Base interactions energy: -41.185 where: short stacking energy: -41.140 Base-Backbone interact. energy: -0.134 local terms energy: -65.791157 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: 0.283 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -377.710910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.710910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.710910 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -112.206 Base-Backbone interact. energy: -0.032 local terms energy: -117.124610 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -15.945 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -378.466461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.466461 (E_RNA) where: Base-Base interactions energy: -254.717 where: short stacking energy: -113.890 Base-Backbone interact. energy: -0.642 local terms energy: -123.107101 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -363.212183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.212183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.212183 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -105.746 Base-Backbone interact. energy: -0.001 local terms energy: -111.207862 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -355.810865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.810865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.810865 (E_RNA) where: Base-Base interactions energy: -242.630 where: short stacking energy: -104.821 Base-Backbone interact. energy: -0.009 local terms energy: -113.172520 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -356.640533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.640533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.640533 (E_RNA) where: Base-Base interactions energy: -242.243 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.718 local terms energy: -113.679489 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -32.449 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: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -337.139156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.139156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.139156 (E_RNA) where: Base-Base interactions energy: -234.745 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.466 local terms energy: -101.927964 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -351.233437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.233437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.233437 (E_RNA) where: Base-Base interactions energy: -246.126 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.030 local terms energy: -105.076982 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -31.458 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -334.708662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.708662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.708662 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.584 local terms energy: -106.681085 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -273.159371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.159371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.159371 (E_RNA) where: Base-Base interactions energy: -183.403 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.096 local terms energy: -89.659653 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -116.463625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.463625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.463625 (E_RNA) where: Base-Base interactions energy: -46.978 where: short stacking energy: -45.339 Base-Backbone interact. energy: -0.655 local terms energy: -68.830479 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -385.863540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.863540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.863540 (E_RNA) where: Base-Base interactions energy: -264.705 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.031 local terms energy: -121.127150 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -384.929598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.929598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.929598 (E_RNA) where: Base-Base interactions energy: -263.462 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.240 local terms energy: -121.227191 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -379.808109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.808109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.808109 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -115.635 Base-Backbone interact. energy: -1.909 local terms energy: -122.033152 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -355.605669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.605669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.605669 (E_RNA) where: Base-Base interactions energy: -251.348 where: short stacking energy: -104.978 Base-Backbone interact. energy: 0.334 local terms energy: -104.591332 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -366.502885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.502885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.502885 (E_RNA) where: Base-Base interactions energy: -255.099 where: short stacking energy: -106.780 Base-Backbone interact. energy: -0.003 local terms energy: -111.401823 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -34.195 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -348.935102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.935102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.935102 (E_RNA) where: Base-Base interactions energy: -240.680 where: short stacking energy: -100.754 Base-Backbone interact. energy: -0.005 local terms energy: -108.250647 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -337.321842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.321842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.321842 (E_RNA) where: Base-Base interactions energy: -234.441 where: short stacking energy: -97.666 Base-Backbone interact. energy: -1.422 local terms energy: -101.458202 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -27.651 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: 395 Temperature: 1.250000 Total energy: -339.981791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.981791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.981791 (E_RNA) where: Base-Base interactions energy: -231.817 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.003 local terms energy: -108.161774 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -30.789 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: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -246.163267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.163267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.163267 (E_RNA) where: Base-Base interactions energy: -152.803 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.087 local terms energy: -93.273101 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -112.562433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.562433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.562433 (E_RNA) where: Base-Base interactions energy: -35.062 where: short stacking energy: -35.062 Base-Backbone interact. energy: -0.205 local terms energy: -77.295055 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -17.250 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: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -385.988071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.988071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.988071 (E_RNA) where: Base-Base interactions energy: -269.232 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.408 local terms energy: -116.348333 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -374.143448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.143448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.143448 (E_RNA) where: Base-Base interactions energy: -260.034 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.625 local terms energy: -113.484691 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -367.629058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.629058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.629058 (E_RNA) where: Base-Base interactions energy: -253.140 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.004 local terms energy: -114.485783 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -363.408510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408510 (E_RNA) where: Base-Base interactions energy: -244.948 where: short stacking energy: -100.636 Base-Backbone interact. energy: -0.562 local terms energy: -117.898269 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -32.499 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -349.213916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.213916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.213916 (E_RNA) where: Base-Base interactions energy: -240.166 where: short stacking energy: -108.798 Base-Backbone interact. energy: -0.042 local terms energy: -109.006093 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -347.437323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.437323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.437323 (E_RNA) where: Base-Base interactions energy: -248.427 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.060 local terms energy: -98.950896 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -30.287 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -359.312207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.312207 (E_RNA) where: Base-Base interactions energy: -245.545 where: short stacking energy: -116.393 Base-Backbone interact. energy: -0.828 local terms energy: -112.938811 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -336.865262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.865262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.865262 (E_RNA) where: Base-Base interactions energy: -234.858 where: short stacking energy: -106.112 Base-Backbone interact. energy: -0.063 local terms energy: -101.944704 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -252.083243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.083243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.083243 (E_RNA) where: Base-Base interactions energy: -158.114 where: short stacking energy: -80.417 Base-Backbone interact. energy: -0.009 local terms energy: -93.959445 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -112.348276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.348276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.348276 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -32.321 Base-Backbone interact. energy: 0.850 local terms energy: -64.541532 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: 5.028 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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -381.032876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.032876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.032876 (E_RNA) where: Base-Base interactions energy: -267.933 where: short stacking energy: -115.260 Base-Backbone interact. energy: -0.597 local terms energy: -112.502662 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -36.130 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -375.134539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.134539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.134539 (E_RNA) where: Base-Base interactions energy: -267.809 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.007 local terms energy: -107.318245 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -32.135 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -363.069802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.069802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.069802 (E_RNA) where: Base-Base interactions energy: -255.516 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.433 local terms energy: -107.121093 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -357.725607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.725607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.725607 (E_RNA) where: Base-Base interactions energy: -242.014 where: short stacking energy: -93.749 Base-Backbone interact. energy: -1.409 local terms energy: -114.302596 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -350.655127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.655127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.655127 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -102.539 Base-Backbone interact. energy: -0.000 local terms energy: -111.220240 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -339.451801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.451801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.451801 (E_RNA) where: Base-Base interactions energy: -235.438 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.006 local terms energy: -104.007545 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -344.592911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.592911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.592911 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.090 local terms energy: -102.880485 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -15.939 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -341.376751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.376751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.376751 (E_RNA) where: Base-Base interactions energy: -244.309 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.253 local terms energy: -96.814969 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -14.599 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -246.907808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.907808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.907808 (E_RNA) where: Base-Base interactions energy: -161.539 where: short stacking energy: -71.294 Base-Backbone interact. energy: -1.000 local terms energy: -84.368434 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -126.242708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.242708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.242708 (E_RNA) where: Base-Base interactions energy: -52.037 where: short stacking energy: -51.240 Base-Backbone interact. energy: -0.166 local terms energy: -74.039775 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -381.768824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.768824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.768824 (E_RNA) where: Base-Base interactions energy: -265.388 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.079 local terms energy: -116.301777 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -378.858365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.858365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.858365 (E_RNA) where: Base-Base interactions energy: -266.749 where: short stacking energy: -105.184 Base-Backbone interact. energy: -0.004 local terms energy: -112.104990 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -369.887801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.887801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.887801 (E_RNA) where: Base-Base interactions energy: -255.583 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.026 local terms energy: -114.279318 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -363.678700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.678700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.678700 (E_RNA) where: Base-Base interactions energy: -244.087 where: short stacking energy: -102.208 Base-Backbone interact. energy: -0.873 local terms energy: -118.718570 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -366.416218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.416218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.416218 (E_RNA) where: Base-Base interactions energy: -250.053 where: short stacking energy: -112.368 Base-Backbone interact. energy: -0.026 local terms energy: -116.337341 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -330.361599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.361599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.361599 (E_RNA) where: Base-Base interactions energy: -229.119 where: short stacking energy: -90.912 Base-Backbone interact. energy: -0.835 local terms energy: -100.407822 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -13.570 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -344.072080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.072080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.072080 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -102.785 Base-Backbone interact. energy: -0.575 local terms energy: -106.742159 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -329.418344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.418344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.418344 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.009 local terms energy: -98.706512 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -16.423 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -238.661836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.661836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.661836 (E_RNA) where: Base-Base interactions energy: -150.156 where: short stacking energy: -69.751 Base-Backbone interact. energy: -1.159 local terms energy: -87.346529 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -112.653445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.653445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.653445 (E_RNA) where: Base-Base interactions energy: -38.591 where: short stacking energy: -36.915 Base-Backbone interact. energy: -0.163 local terms energy: -73.898833 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -0.743 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -387.736268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.736268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.736268 (E_RNA) where: Base-Base interactions energy: -273.986 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.004 local terms energy: -113.746597 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -382.960835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.960835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.960835 (E_RNA) where: Base-Base interactions energy: -256.365 where: short stacking energy: -111.925 Base-Backbone interact. energy: -0.248 local terms energy: -126.347607 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -379.027285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.027285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.027285 (E_RNA) where: Base-Base interactions energy: -265.096 where: short stacking energy: -109.271 Base-Backbone interact. energy: 2.337 local terms energy: -116.267695 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -360.482176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.482176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482176 (E_RNA) where: Base-Base interactions energy: -247.666 where: short stacking energy: -109.181 Base-Backbone interact. energy: -0.072 local terms energy: -112.743212 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -353.361071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.361071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.361071 (E_RNA) where: Base-Base interactions energy: -242.802 where: short stacking energy: -100.051 Base-Backbone interact. energy: -0.432 local terms energy: -110.126782 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -348.990885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.990885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.990885 (E_RNA) where: Base-Base interactions energy: -241.961 where: short stacking energy: -99.499 Base-Backbone interact. energy: -0.310 local terms energy: -106.720722 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -30.029 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -342.044654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.044654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.044654 (E_RNA) where: Base-Base interactions energy: -236.634 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.005 local terms energy: -105.405241 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -328.312157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.312157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.312157 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -98.717 Base-Backbone interact. energy: -0.050 local terms energy: -100.063558 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -24.713 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: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -221.768188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.768188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.768188 (E_RNA) where: Base-Base interactions energy: -151.268 where: short stacking energy: -77.471 Base-Backbone interact. energy: -0.296 local terms energy: -70.203685 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -121.161040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.161040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.161040 (E_RNA) where: Base-Base interactions energy: -57.076 where: short stacking energy: -31.254 Base-Backbone interact. energy: -0.685 local terms energy: -63.400674 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -9.760 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -395.016522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.016522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.016522 (E_RNA) where: Base-Base interactions energy: -272.088 where: short stacking energy: -125.365 Base-Backbone interact. energy: -0.002 local terms energy: -122.926936 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -33.923 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -372.776211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.776211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.776211 (E_RNA) where: Base-Base interactions energy: -259.193 where: short stacking energy: -109.663 Base-Backbone interact. energy: -1.199 local terms energy: -112.383694 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -33.172 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -368.293386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.293386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.293386 (E_RNA) where: Base-Base interactions energy: -260.651 where: short stacking energy: -108.844 Base-Backbone interact. energy: -0.305 local terms energy: -107.337139 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -353.469482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.469482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.469482 (E_RNA) where: Base-Base interactions energy: -236.745 where: short stacking energy: -96.896 Base-Backbone interact. energy: -0.067 local terms energy: -116.657269 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -353.068325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.068325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.068325 (E_RNA) where: Base-Base interactions energy: -244.662 where: short stacking energy: -105.239 Base-Backbone interact. energy: 0.551 local terms energy: -108.956501 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -360.319927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.319927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319927 (E_RNA) where: Base-Base interactions energy: -244.978 where: short stacking energy: -108.764 Base-Backbone interact. energy: 0.629 local terms energy: -115.970526 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -313.995762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.995762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.995762 (E_RNA) where: Base-Base interactions energy: -218.879 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.327 local terms energy: -94.789768 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -334.097760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.097760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.097760 (E_RNA) where: Base-Base interactions energy: -223.770 where: short stacking energy: -95.263 Base-Backbone interact. energy: -0.742 local terms energy: -109.585773 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -17.204 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: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -215.845156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.845156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.845156 (E_RNA) where: Base-Base interactions energy: -140.465 where: short stacking energy: -62.799 Base-Backbone interact. energy: -0.460 local terms energy: -74.920471 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.956 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -111.588060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.588060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.588060 (E_RNA) where: Base-Base interactions energy: -40.934 where: short stacking energy: -37.594 Base-Backbone interact. energy: -0.825 local terms energy: -69.828653 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -384.629750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.629750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.629750 (E_RNA) where: Base-Base interactions energy: -263.330 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.001 local terms energy: -121.298921 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -33.561 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: 401 Temperature: 0.950000 Total energy: -373.919469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.919469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.919469 (E_RNA) where: Base-Base interactions energy: -255.702 where: short stacking energy: -107.172 Base-Backbone interact. energy: -0.468 local terms energy: -117.749103 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -374.828027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.828027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.828027 (E_RNA) where: Base-Base interactions energy: -263.330 where: short stacking energy: -112.918 Base-Backbone interact. energy: 0.896 local terms energy: -112.393753 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -367.315010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.315010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315010 (E_RNA) where: Base-Base interactions energy: -250.772 where: short stacking energy: -103.353 Base-Backbone interact. energy: 1.161 local terms energy: -117.703417 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -330.669465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.669465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.669465 (E_RNA) where: Base-Base interactions energy: -224.641 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.120 local terms energy: -105.908472 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -27.213 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -325.377330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.377330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.377330 (E_RNA) where: Base-Base interactions energy: -218.642 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.700 local terms energy: -106.035426 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -314.999398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.999398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.999398 (E_RNA) where: Base-Base interactions energy: -212.449 where: short stacking energy: -89.829 Base-Backbone interact. energy: -0.970 local terms energy: -101.580425 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -305.347624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.347624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.347624 (E_RNA) where: Base-Base interactions energy: -203.141 where: short stacking energy: -85.573 Base-Backbone interact. energy: -0.371 local terms energy: -101.836371 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -205.654182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.654182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.654182 (E_RNA) where: Base-Base interactions energy: -122.949 where: short stacking energy: -56.683 Base-Backbone interact. energy: 0.854 local terms energy: -83.559994 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -100.529267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.529267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.529267 (E_RNA) where: Base-Base interactions energy: -34.444 where: short stacking energy: -27.805 Base-Backbone interact. energy: -0.027 local terms energy: -66.057776 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: 5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -382.711327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.711327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.711327 (E_RNA) where: Base-Base interactions energy: -272.496 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.013 local terms energy: -110.202095 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -377.141336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.141336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.141336 (E_RNA) where: Base-Base interactions energy: -257.863 where: short stacking energy: -117.103 Base-Backbone interact. energy: -0.017 local terms energy: -119.261680 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -357.519791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.519791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.519791 (E_RNA) where: Base-Base interactions energy: -247.254 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.123 local terms energy: -110.142684 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -30.967 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -359.293629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.293629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.293629 (E_RNA) where: Base-Base interactions energy: -248.512 where: short stacking energy: -98.639 Base-Backbone interact. energy: -0.324 local terms energy: -110.457845 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -348.612616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.612616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.612616 (E_RNA) where: Base-Base interactions energy: -242.909 where: short stacking energy: -106.706 Base-Backbone interact. energy: -0.450 local terms energy: -105.254189 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -328.594628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.594628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.594628 (E_RNA) where: Base-Base interactions energy: -232.153 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.470 local terms energy: -95.972116 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -12.748 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -345.018413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.018413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.018413 (E_RNA) where: Base-Base interactions energy: -234.770 where: short stacking energy: -94.062 Base-Backbone interact. energy: -0.618 local terms energy: -109.630872 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -298.360588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.360588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.360588 (E_RNA) where: Base-Base interactions energy: -209.103 where: short stacking energy: -74.726 Base-Backbone interact. energy: -0.188 local terms energy: -89.069355 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -250.439060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.439060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.439060 (E_RNA) where: Base-Base interactions energy: -171.521 where: short stacking energy: -66.826 Base-Backbone interact. energy: 0.271 local terms energy: -79.188871 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -113.189079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.189079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.189079 (E_RNA) where: Base-Base interactions energy: -40.664 where: short stacking energy: -31.261 Base-Backbone interact. energy: -0.304 local terms energy: -72.221883 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: 4.974 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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -387.753875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.753875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.753875 (E_RNA) where: Base-Base interactions energy: -269.458 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.046 local terms energy: -118.250137 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -365.697275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.697275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.697275 (E_RNA) where: Base-Base interactions energy: -250.631 where: short stacking energy: -98.998 Base-Backbone interact. energy: -0.643 local terms energy: -114.423652 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -361.142598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.142598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.142598 (E_RNA) where: Base-Base interactions energy: -239.925 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.559 local terms energy: -120.658291 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -372.234423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.234423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.234423 (E_RNA) where: Base-Base interactions energy: -256.401 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.019 local terms energy: -115.813855 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -33.021 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: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -353.248074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.248074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.248074 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -97.829 Base-Backbone interact. energy: 0.165 local terms energy: -108.204653 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -342.228908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.228908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.228908 (E_RNA) where: Base-Base interactions energy: -238.989 where: short stacking energy: -91.477 Base-Backbone interact. energy: 2.026 local terms energy: -105.265457 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -329.922050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.922050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.922050 (E_RNA) where: Base-Base interactions energy: -236.577 where: short stacking energy: -87.608 Base-Backbone interact. energy: -1.952 local terms energy: -91.392565 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -247.157047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.157047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.157047 (E_RNA) where: Base-Base interactions energy: -165.244 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.204 local terms energy: -81.709416 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -17.417 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: 403 Temperature: 1.300000 Total energy: -256.593372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.593372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.593372 (E_RNA) where: Base-Base interactions energy: -174.006 where: short stacking energy: -67.204 Base-Backbone interact. energy: -0.557 local terms energy: -82.030336 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -112.279824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.279824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.279824 (E_RNA) where: Base-Base interactions energy: -45.991 where: short stacking energy: -33.884 Base-Backbone interact. energy: -0.624 local terms energy: -65.664439 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -386.086209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.086209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.086209 (E_RNA) where: Base-Base interactions energy: -268.606 where: short stacking energy: -120.733 Base-Backbone interact. energy: -0.164 local terms energy: -117.315810 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -379.605088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.605088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.605088 (E_RNA) where: Base-Base interactions energy: -258.207 where: short stacking energy: -110.578 Base-Backbone interact. energy: 0.924 local terms energy: -122.321675 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -365.320798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.320798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.320798 (E_RNA) where: Base-Base interactions energy: -243.673 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.007 local terms energy: -121.641418 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -359.959370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.959370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.959370 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.037 local terms energy: -110.738853 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -29.355 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -364.267398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.267398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.267398 (E_RNA) where: Base-Base interactions energy: -253.178 where: short stacking energy: -106.938 Base-Backbone interact. energy: 1.451 local terms energy: -112.540583 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -31.886 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -332.001785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.001785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.001785 (E_RNA) where: Base-Base interactions energy: -230.194 where: short stacking energy: -89.517 Base-Backbone interact. energy: 0.383 local terms energy: -102.190734 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -29.284 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: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -339.436695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.436695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.436695 (E_RNA) where: Base-Base interactions energy: -233.256 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.328 local terms energy: -105.853001 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -228.874562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.874562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.874562 (E_RNA) where: Base-Base interactions energy: -136.333 where: short stacking energy: -71.383 Base-Backbone interact. energy: -0.172 local terms energy: -92.369872 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -220.963004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.963004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.963004 (E_RNA) where: Base-Base interactions energy: -135.673 where: short stacking energy: -63.192 Base-Backbone interact. energy: -0.089 local terms energy: -85.200269 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -103.919033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.919033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.919033 (E_RNA) where: Base-Base interactions energy: -38.821 where: short stacking energy: -34.099 Base-Backbone interact. energy: -0.236 local terms energy: -64.862505 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -4.263 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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -384.368182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.368182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.368182 (E_RNA) where: Base-Base interactions energy: -267.607 where: short stacking energy: -126.893 Base-Backbone interact. energy: -0.891 local terms energy: -115.870351 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -35.072 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -390.959393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.959393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.959393 (E_RNA) where: Base-Base interactions energy: -267.288 where: short stacking energy: -111.545 Base-Backbone interact. energy: 0.019 local terms energy: -123.690301 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -374.135074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.135074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.135074 (E_RNA) where: Base-Base interactions energy: -261.301 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.002 local terms energy: -112.832823 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -33.345 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: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -361.677959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.677959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.677959 (E_RNA) where: Base-Base interactions energy: -244.975 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.134 local terms energy: -116.568873 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -351.035089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.035089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.035089 (E_RNA) where: Base-Base interactions energy: -249.595 where: short stacking energy: -101.240 Base-Backbone interact. energy: -0.048 local terms energy: -101.391946 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -354.254445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.254445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.254445 (E_RNA) where: Base-Base interactions energy: -249.837 where: short stacking energy: -100.861 Base-Backbone interact. energy: -0.155 local terms energy: -104.262415 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -29.064 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: 405 Temperature: 1.200000 Total energy: -339.310025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.310025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.310025 (E_RNA) where: Base-Base interactions energy: -236.057 where: short stacking energy: -101.378 Base-Backbone interact. energy: -0.336 local terms energy: -102.916987 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -226.722046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.722046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.722046 (E_RNA) where: Base-Base interactions energy: -143.747 where: short stacking energy: -47.309 Base-Backbone interact. energy: 0.706 local terms energy: -83.681219 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -21.016 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -231.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.088022 (E_RNA) where: Base-Base interactions energy: -146.602 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.045 local terms energy: -84.441305 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -110.007020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.007020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.007020 (E_RNA) where: Base-Base interactions energy: -44.617 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.154 local terms energy: -65.236516 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: 2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -389.287512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.287512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.287512 (E_RNA) where: Base-Base interactions energy: -266.460 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.004 local terms energy: -122.823373 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -381.024147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.024147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.024147 (E_RNA) where: Base-Base interactions energy: -251.455 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.534 local terms energy: -129.034873 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -366.916421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.916421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.916421 (E_RNA) where: Base-Base interactions energy: -252.673 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.061 local terms energy: -114.181877 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -360.383918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.383918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.383918 (E_RNA) where: Base-Base interactions energy: -248.796 where: short stacking energy: -111.469 Base-Backbone interact. energy: 2.101 local terms energy: -113.688746 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -29.747 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: 406 Temperature: 1.100000 Total energy: -359.182839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.182839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.182839 (E_RNA) where: Base-Base interactions energy: -257.554 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.174 local terms energy: -101.455285 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -31.272 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: 406 Temperature: 1.150000 Total energy: -335.628441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.628441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.628441 (E_RNA) where: Base-Base interactions energy: -229.898 where: short stacking energy: -96.257 Base-Backbone interact. energy: -0.343 local terms energy: -105.388124 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -327.448239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.448239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.448239 (E_RNA) where: Base-Base interactions energy: -221.671 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.413 local terms energy: -105.364306 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -232.019716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.019716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.019716 (E_RNA) where: Base-Base interactions energy: -156.471 where: short stacking energy: -79.558 Base-Backbone interact. energy: 0.356 local terms energy: -75.904507 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -236.775909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.775909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.775909 (E_RNA) where: Base-Base interactions energy: -162.906 where: short stacking energy: -75.586 Base-Backbone interact. energy: -0.091 local terms energy: -73.779688 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -7.136 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -15.230 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: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -115.408151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.408151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.408151 (E_RNA) where: Base-Base interactions energy: -54.598 where: short stacking energy: -40.798 Base-Backbone interact. energy: -0.266 local terms energy: -60.543471 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -385.840218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.840218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.840218 (E_RNA) where: Base-Base interactions energy: -267.400 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.240 local terms energy: -118.200471 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -375.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.439651 (E_RNA) where: Base-Base interactions energy: -258.601 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.018 local terms energy: -116.821273 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -33.605 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -375.472573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.472573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.472573 (E_RNA) where: Base-Base interactions energy: -255.019 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.010 local terms energy: -120.443709 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -36.697 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -365.152239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.152239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.152239 (E_RNA) where: Base-Base interactions energy: -249.868 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.437 local terms energy: -114.847581 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -352.499579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.499579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.499579 (E_RNA) where: Base-Base interactions energy: -241.483 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.722 local terms energy: -110.295055 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -332.390811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.390811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.390811 (E_RNA) where: Base-Base interactions energy: -228.731 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.160 local terms energy: -103.499715 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -345.471096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.471096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.471096 (E_RNA) where: Base-Base interactions energy: -240.123 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.008 local terms energy: -105.339797 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -230.078292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.078292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.078292 (E_RNA) where: Base-Base interactions energy: -142.991 where: short stacking energy: -69.914 Base-Backbone interact. energy: -0.269 local terms energy: -86.818159 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -208.088766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.088766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.088766 (E_RNA) where: Base-Base interactions energy: -130.670 where: short stacking energy: -61.819 Base-Backbone interact. energy: 0.477 local terms energy: -77.895531 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -12.883 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -109.539286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.539286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.539286 (E_RNA) where: Base-Base interactions energy: -48.386 where: short stacking energy: -37.465 Base-Backbone interact. energy: 2.795 local terms energy: -63.948306 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -382.215075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.215075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.215075 (E_RNA) where: Base-Base interactions energy: -265.917 where: short stacking energy: -114.520 Base-Backbone interact. energy: -1.183 local terms energy: -115.115557 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -33.223 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -378.805719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.805719 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -112.140 Base-Backbone interact. energy: -0.325 local terms energy: -124.689551 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -372.166409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.166409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.166409 (E_RNA) where: Base-Base interactions energy: -261.538 where: short stacking energy: -107.353 Base-Backbone interact. energy: -1.190 local terms energy: -109.438441 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -368.871770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.871770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.871770 (E_RNA) where: Base-Base interactions energy: -260.299 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.346 local terms energy: -108.226299 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -337.936333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.936333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.936333 (E_RNA) where: Base-Base interactions energy: -249.151 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.349 local terms energy: -88.436709 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -29.526 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -356.281476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.281476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.281476 (E_RNA) where: Base-Base interactions energy: -251.337 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.044 local terms energy: -104.900445 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -334.080833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.080833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.080833 (E_RNA) where: Base-Base interactions energy: -235.789 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.010 local terms energy: -98.281867 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -237.379752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.379752 (E_RNA) where: Base-Base interactions energy: -146.087 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.174 local terms energy: -91.118101 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -19.653 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -219.439675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.439675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.439675 (E_RNA) where: Base-Base interactions energy: -132.998 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.102 local terms energy: -86.339749 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -9.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -119.569642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.569642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.569642 (E_RNA) where: Base-Base interactions energy: -46.640 where: short stacking energy: -39.773 Base-Backbone interact. energy: 0.103 local terms energy: -73.033043 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -8.883 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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -380.202475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.202475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.202475 (E_RNA) where: Base-Base interactions energy: -273.318 where: short stacking energy: -111.594 Base-Backbone interact. energy: 0.030 local terms energy: -106.914376 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -383.505973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.505973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.505973 (E_RNA) where: Base-Base interactions energy: -259.434 where: short stacking energy: -112.118 Base-Backbone interact. energy: -0.001 local terms energy: -124.070956 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -371.130707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.130707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.130707 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -110.143 Base-Backbone interact. energy: 0.379 local terms energy: -107.742896 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -30.588 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -355.951362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.951362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.951362 (E_RNA) where: Base-Base interactions energy: -246.740 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.413 local terms energy: -108.797674 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -368.697934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.697934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697934 (E_RNA) where: Base-Base interactions energy: -247.765 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.868 local terms energy: -120.065256 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -365.289003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.289003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.289003 (E_RNA) where: Base-Base interactions energy: -247.874 where: short stacking energy: -106.804 Base-Backbone interact. energy: -0.158 local terms energy: -117.256247 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -335.924796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.924796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.924796 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -106.686 Base-Backbone interact. energy: -0.788 local terms energy: -96.030540 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -9.423 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -245.472387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.472387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.472387 (E_RNA) where: Base-Base interactions energy: -157.174 where: short stacking energy: -63.730 Base-Backbone interact. energy: -0.098 local terms energy: -88.200657 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -201.911546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.911546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.911546 (E_RNA) where: Base-Base interactions energy: -118.018 where: short stacking energy: -57.673 Base-Backbone interact. energy: -0.178 local terms energy: -83.715346 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.875 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -113.401594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.401594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.401594 (E_RNA) where: Base-Base interactions energy: -36.236 where: short stacking energy: -31.531 Base-Backbone interact. energy: -0.192 local terms energy: -76.973817 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -3.669 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: 410 Temperature: 0.900000 Total energy: -396.776187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.776187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.776187 (E_RNA) where: Base-Base interactions energy: -271.563 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.043 local terms energy: -125.170120 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -373.056351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.056351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.056351 (E_RNA) where: Base-Base interactions energy: -258.134 where: short stacking energy: -110.849 Base-Backbone interact. energy: 1.147 local terms energy: -116.069561 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -32.328 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -366.763729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.763729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.763729 (E_RNA) where: Base-Base interactions energy: -263.120 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.602 local terms energy: -103.042459 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -28.826 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -365.165746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.165746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.165746 (E_RNA) where: Base-Base interactions energy: -250.621 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.240 local terms energy: -114.304671 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -347.438625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.438625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.438625 (E_RNA) where: Base-Base interactions energy: -233.548 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.187 local terms energy: -113.704044 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -349.590029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.590029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.590029 (E_RNA) where: Base-Base interactions energy: -246.189 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.027 local terms energy: -103.374531 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -28.715 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -339.609791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.609791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.609791 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.715 local terms energy: -102.926044 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -260.760385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.760385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.760385 (E_RNA) where: Base-Base interactions energy: -171.025 where: short stacking energy: -71.806 Base-Backbone interact. energy: -0.713 local terms energy: -89.022242 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -18.812 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -143.975233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.975233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.975233 (E_RNA) where: Base-Base interactions energy: -63.116 where: short stacking energy: -60.139 Base-Backbone interact. energy: -0.105 local terms energy: -80.754164 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -173.716230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.716230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.716230 (E_RNA) where: Base-Base interactions energy: -95.047 where: short stacking energy: -55.591 Base-Backbone interact. energy: -0.459 local terms energy: -78.209510 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -390.862134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.862134 (E_RNA) where: Base-Base interactions energy: -266.758 where: short stacking energy: -116.386 Base-Backbone interact. energy: -0.621 local terms energy: -123.483135 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -384.225194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.225194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.225194 (E_RNA) where: Base-Base interactions energy: -270.624 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.313 local terms energy: -113.288367 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -373.140728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.140728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.140728 (E_RNA) where: Base-Base interactions energy: -258.888 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.006 local terms energy: -114.246543 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -358.462461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.462461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.462461 (E_RNA) where: Base-Base interactions energy: -238.987 where: short stacking energy: -98.650 Base-Backbone interact. energy: -0.034 local terms energy: -119.440881 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -27.584 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -331.372201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.372201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.372201 (E_RNA) where: Base-Base interactions energy: -219.399 where: short stacking energy: -105.056 Base-Backbone interact. energy: -0.457 local terms energy: -111.516178 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -26.746 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -343.531760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.531760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.531760 (E_RNA) where: Base-Base interactions energy: -233.410 where: short stacking energy: -102.011 Base-Backbone interact. energy: -0.027 local terms energy: -110.095298 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -348.687160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.687160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.687160 (E_RNA) where: Base-Base interactions energy: -255.239 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.364 local terms energy: -93.084638 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -8.515 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -263.055445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.055445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.055445 (E_RNA) where: Base-Base interactions energy: -183.383 where: short stacking energy: -69.383 Base-Backbone interact. energy: 1.397 local terms energy: -81.069251 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -115.275097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.275097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.275097 (E_RNA) where: Base-Base interactions energy: -39.949 where: short stacking energy: -39.429 Base-Backbone interact. energy: 0.099 local terms energy: -75.425450 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: 0.442 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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -211.568774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.568774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.568774 (E_RNA) where: Base-Base interactions energy: -127.457 where: short stacking energy: -63.854 Base-Backbone interact. energy: -0.664 local terms energy: -83.448129 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -392.747248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.747248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.747248 (E_RNA) where: Base-Base interactions energy: -269.929 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.282 local terms energy: -122.536631 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -374.916069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.916069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.916069 (E_RNA) where: Base-Base interactions energy: -260.887 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.007 local terms energy: -114.021711 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -373.653381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.653381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.653381 (E_RNA) where: Base-Base interactions energy: -256.149 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.407 local terms energy: -117.097893 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -34.384 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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -363.604826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.604826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.604826 (E_RNA) where: Base-Base interactions energy: -258.864 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.254 local terms energy: -104.487001 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -360.171082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.171082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.171082 (E_RNA) where: Base-Base interactions energy: -251.446 where: short stacking energy: -103.823 Base-Backbone interact. energy: 1.442 local terms energy: -110.166545 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -340.981523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.981523 (E_RNA) where: Base-Base interactions energy: -240.385 where: short stacking energy: -94.398 Base-Backbone interact. energy: -1.086 local terms energy: -99.511486 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -340.509766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.509766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.509766 (E_RNA) where: Base-Base interactions energy: -245.112 where: short stacking energy: -107.151 Base-Backbone interact. energy: -0.288 local terms energy: -95.109764 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -31.737 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -336.381680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.381680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.381680 (E_RNA) where: Base-Base interactions energy: -234.435 where: short stacking energy: -98.052 Base-Backbone interact. energy: -1.096 local terms energy: -100.850821 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -206.281359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.281359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.281359 (E_RNA) where: Base-Base interactions energy: -128.707 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.106 local terms energy: -77.468152 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -8.835 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: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -115.003495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.003495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.003495 (E_RNA) where: Base-Base interactions energy: -44.368 where: short stacking energy: -37.993 Base-Backbone interact. energy: -0.313 local terms energy: -70.321959 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -397.543433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.543433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.543433 (E_RNA) where: Base-Base interactions energy: -277.330 where: short stacking energy: -123.902 Base-Backbone interact. energy: -0.003 local terms energy: -120.210937 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -392.768990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.768990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.768990 (E_RNA) where: Base-Base interactions energy: -270.298 where: short stacking energy: -117.559 Base-Backbone interact. energy: 0.024 local terms energy: -122.494925 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -365.428114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428114 (E_RNA) where: Base-Base interactions energy: -255.905 where: short stacking energy: -102.296 Base-Backbone interact. energy: -1.021 local terms energy: -108.501663 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -358.653159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.653159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.653159 (E_RNA) where: Base-Base interactions energy: -248.140 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.561 local terms energy: -109.951857 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -340.793763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.793763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.793763 (E_RNA) where: Base-Base interactions energy: -228.023 where: short stacking energy: -97.715 Base-Backbone interact. energy: -0.516 local terms energy: -112.254616 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -348.397493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.397493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.397493 (E_RNA) where: Base-Base interactions energy: -239.045 where: short stacking energy: -94.941 Base-Backbone interact. energy: -0.225 local terms energy: -109.128352 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -26.730 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -346.470556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.470556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.470556 (E_RNA) where: Base-Base interactions energy: -236.160 where: short stacking energy: -99.527 Base-Backbone interact. energy: -0.303 local terms energy: -110.008281 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -322.634552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.634552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.634552 (E_RNA) where: Base-Base interactions energy: -228.587 where: short stacking energy: -91.861 Base-Backbone interact. energy: -0.261 local terms energy: -93.785876 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -230.744335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.744335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.744335 (E_RNA) where: Base-Base interactions energy: -150.571 where: short stacking energy: -70.236 Base-Backbone interact. energy: -0.012 local terms energy: -80.161091 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -105.935154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.935154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.935154 (E_RNA) where: Base-Base interactions energy: -43.310 where: short stacking energy: -35.022 Base-Backbone interact. energy: -0.875 local terms energy: -61.750261 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: 0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -388.428598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.428598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.428598 (E_RNA) where: Base-Base interactions energy: -267.445 where: short stacking energy: -120.283 Base-Backbone interact. energy: -0.045 local terms energy: -120.938958 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -378.420339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.420339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.420339 (E_RNA) where: Base-Base interactions energy: -256.026 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.422 local terms energy: -121.972218 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -34.209 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -361.063857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.063857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.063857 (E_RNA) where: Base-Base interactions energy: -252.229 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.542 local terms energy: -108.293221 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -364.636263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.636263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.636263 (E_RNA) where: Base-Base interactions energy: -259.657 where: short stacking energy: -104.572 Base-Backbone interact. energy: -0.675 local terms energy: -104.304682 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -27.888 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -348.122686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.122686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.122686 (E_RNA) where: Base-Base interactions energy: -245.999 where: short stacking energy: -106.197 Base-Backbone interact. energy: -1.081 local terms energy: -101.043018 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -334.720947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.720947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.720947 (E_RNA) where: Base-Base interactions energy: -225.838 where: short stacking energy: -98.197 Base-Backbone interact. energy: -0.834 local terms energy: -108.048871 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -14.875 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -328.045156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.045156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.045156 (E_RNA) where: Base-Base interactions energy: -221.831 where: short stacking energy: -82.698 Base-Backbone interact. energy: -0.354 local terms energy: -105.860032 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -334.846825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.846825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.846825 (E_RNA) where: Base-Base interactions energy: -236.863 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.096 local terms energy: -97.887795 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -10.510 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -220.078208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.078208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.078208 (E_RNA) where: Base-Base interactions energy: -141.343 where: short stacking energy: -62.783 Base-Backbone interact. energy: 1.675 local terms energy: -80.410362 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -14.602 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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -114.469635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.469635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.469635 (E_RNA) where: Base-Base interactions energy: -46.887 where: short stacking energy: -46.445 Base-Backbone interact. energy: -0.109 local terms energy: -67.473563 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -390.720197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.720197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.720197 (E_RNA) where: Base-Base interactions energy: -265.105 where: short stacking energy: -111.654 Base-Backbone interact. energy: -0.294 local terms energy: -125.321300 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -36.419 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -374.950019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.950019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.950019 (E_RNA) where: Base-Base interactions energy: -255.037 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.185 local terms energy: -119.728270 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -375.250036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.250036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.250036 (E_RNA) where: Base-Base interactions energy: -263.180 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.005 local terms energy: -112.065172 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -358.517665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.517665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.517665 (E_RNA) where: Base-Base interactions energy: -239.027 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.112 local terms energy: -119.379191 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -355.323630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.323630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323630 (E_RNA) where: Base-Base interactions energy: -240.648 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.713 local terms energy: -113.963558 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -29.248 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: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -362.980413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.980413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.980413 (E_RNA) where: Base-Base interactions energy: -245.655 where: short stacking energy: -108.447 Base-Backbone interact. energy: -0.022 local terms energy: -117.302871 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -333.198445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.198445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.198445 (E_RNA) where: Base-Base interactions energy: -232.853 where: short stacking energy: -96.881 Base-Backbone interact. energy: -1.201 local terms energy: -99.144084 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -7.612 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -331.684632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684632 (E_RNA) where: Base-Base interactions energy: -227.465 where: short stacking energy: -94.311 Base-Backbone interact. energy: -0.580 local terms energy: -103.639281 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -208.243430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.243430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.243430 (E_RNA) where: Base-Base interactions energy: -141.919 where: short stacking energy: -69.544 Base-Backbone interact. energy: -0.223 local terms energy: -66.101362 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -1.685 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -101.340132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.340132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.340132 (E_RNA) where: Base-Base interactions energy: -34.332 where: short stacking energy: -33.824 Base-Backbone interact. energy: 1.004 local terms energy: -68.011765 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: 0.860 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: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -380.653256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.653256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.653256 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -104.570 Base-Backbone interact. energy: -0.292 local terms energy: -118.506336 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -386.945992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.945992 (E_RNA) where: Base-Base interactions energy: -259.996 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.001 local terms energy: -126.949131 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -364.053080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.053080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.053080 (E_RNA) where: Base-Base interactions energy: -253.580 where: short stacking energy: -95.712 Base-Backbone interact. energy: -0.143 local terms energy: -110.329698 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -29.160 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: 416 Temperature: 1.050000 Total energy: -369.851479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.851479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851479 (E_RNA) where: Base-Base interactions energy: -261.551 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.078 local terms energy: -108.221986 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -345.672013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.672013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.672013 (E_RNA) where: Base-Base interactions energy: -240.551 where: short stacking energy: -96.968 Base-Backbone interact. energy: -1.469 local terms energy: -103.652432 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -346.952060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.952060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.952060 (E_RNA) where: Base-Base interactions energy: -242.014 where: short stacking energy: -97.973 Base-Backbone interact. energy: -0.208 local terms energy: -104.730115 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -332.906212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.906212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.906212 (E_RNA) where: Base-Base interactions energy: -226.856 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.162 local terms energy: -105.887933 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -337.553077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.553077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.553077 (E_RNA) where: Base-Base interactions energy: -226.595 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.061 local terms energy: -110.897216 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -226.747366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.747366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.747366 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -70.882 Base-Backbone interact. energy: -1.524 local terms energy: -79.161067 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -118.393411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.393411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.393411 (E_RNA) where: Base-Base interactions energy: -47.889 where: short stacking energy: -46.668 Base-Backbone interact. energy: -0.027 local terms energy: -70.478029 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -8.337 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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -389.546820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.546820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546820 (E_RNA) where: Base-Base interactions energy: -275.414 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.013 local terms energy: -114.120149 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -369.551803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.551803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.551803 (E_RNA) where: Base-Base interactions energy: -253.961 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.117 local terms energy: -115.473545 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -33.953 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -370.676605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.676605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.676605 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.130 local terms energy: -99.874076 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -9.407 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -360.030711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.030711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.030711 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -107.375 Base-Backbone interact. energy: 0.378 local terms energy: -108.152528 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -346.155944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.155944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.155944 (E_RNA) where: Base-Base interactions energy: -237.632 where: short stacking energy: -99.278 Base-Backbone interact. energy: -0.560 local terms energy: -107.963333 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -28.993 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -357.450658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.450658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.450658 (E_RNA) where: Base-Base interactions energy: -242.648 where: short stacking energy: -101.155 Base-Backbone interact. energy: -0.001 local terms energy: -114.802258 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -345.393516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.393516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.393516 (E_RNA) where: Base-Base interactions energy: -236.321 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.290 local terms energy: -108.781856 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -325.529851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.529851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.529851 (E_RNA) where: Base-Base interactions energy: -226.710 where: short stacking energy: -87.016 Base-Backbone interact. energy: -0.089 local terms energy: -98.730252 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -246.263362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.263362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.263362 (E_RNA) where: Base-Base interactions energy: -156.324 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.665 local terms energy: -89.274423 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -17.417 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -107.850264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.850264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.850264 (E_RNA) where: Base-Base interactions energy: -37.318 where: short stacking energy: -37.318 Base-Backbone interact. energy: -0.101 local terms energy: -70.431348 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -375.332470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.332470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.332470 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.244 local terms energy: -116.977737 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -377.758790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.758790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.758790 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -107.816 Base-Backbone interact. energy: -0.416 local terms energy: -119.618222 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -371.097194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.097194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.097194 (E_RNA) where: Base-Base interactions energy: -249.264 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.003 local terms energy: -121.830178 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -33.996 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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -358.757266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.757266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.757266 (E_RNA) where: Base-Base interactions energy: -245.897 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.925 local terms energy: -111.935109 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -345.548631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.548631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.548631 (E_RNA) where: Base-Base interactions energy: -237.894 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.726 local terms energy: -106.928359 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -348.449524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.449524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.449524 (E_RNA) where: Base-Base interactions energy: -241.930 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.001 local terms energy: -106.518659 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -29.526 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -333.320399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.320399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.320399 (E_RNA) where: Base-Base interactions energy: -229.921 where: short stacking energy: -91.323 Base-Backbone interact. energy: 2.380 local terms energy: -105.779127 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -26.339 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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -333.744300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.744300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.744300 (E_RNA) where: Base-Base interactions energy: -220.542 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.000 local terms energy: -113.201706 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -232.312397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.312397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.312397 (E_RNA) where: Base-Base interactions energy: -154.412 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.517 local terms energy: -77.382828 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -14.572 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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -124.370426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.370426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.370426 (E_RNA) where: Base-Base interactions energy: -51.896 where: short stacking energy: -52.182 Base-Backbone interact. energy: -0.146 local terms energy: -72.328700 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -393.322310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.322310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.322310 (E_RNA) where: Base-Base interactions energy: -276.699 where: short stacking energy: -122.731 Base-Backbone interact. energy: -0.306 local terms energy: -116.316665 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -32.305 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -378.455381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.455381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.455381 (E_RNA) where: Base-Base interactions energy: -258.932 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.001 local terms energy: -119.522810 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -377.933612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.933612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.933612 (E_RNA) where: Base-Base interactions energy: -255.924 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.000 local terms energy: -122.009119 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -357.059224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.059224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.059224 (E_RNA) where: Base-Base interactions energy: -243.214 where: short stacking energy: -98.989 Base-Backbone interact. energy: -0.080 local terms energy: -113.764825 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -361.288147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.288147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.288147 (E_RNA) where: Base-Base interactions energy: -252.317 where: short stacking energy: -105.599 Base-Backbone interact. energy: -0.109 local terms energy: -108.861639 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -342.780204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.780204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.780204 (E_RNA) where: Base-Base interactions energy: -237.654 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.221 local terms energy: -104.904436 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -31.952 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -339.768679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.768679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.768679 (E_RNA) where: Base-Base interactions energy: -228.514 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.730 local terms energy: -110.525298 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -333.199883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.199883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.199883 (E_RNA) where: Base-Base interactions energy: -216.913 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.124 local terms energy: -116.162850 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -212.964570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.964570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.964570 (E_RNA) where: Base-Base interactions energy: -143.083 where: short stacking energy: -55.510 Base-Backbone interact. energy: 0.802 local terms energy: -70.682740 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -15.170 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -122.078725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.078725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.078725 (E_RNA) where: Base-Base interactions energy: -58.774 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.214 local terms energy: -63.090546 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -10.102 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -8.622 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -390.125166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.125166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.125166 (E_RNA) where: Base-Base interactions energy: -276.499 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.006 local terms energy: -113.619954 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -378.282225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.282225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.282225 (E_RNA) where: Base-Base interactions energy: -261.372 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.000 local terms energy: -116.910085 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -35.052 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -368.390324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.390324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.390324 (E_RNA) where: Base-Base interactions energy: -252.190 where: short stacking energy: -108.318 Base-Backbone interact. energy: -0.608 local terms energy: -115.593226 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -31.961 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -345.027988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.027988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.027988 (E_RNA) where: Base-Base interactions energy: -234.920 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.783 local terms energy: -109.324684 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -354.116867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.116867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.116867 (E_RNA) where: Base-Base interactions energy: -242.564 where: short stacking energy: -99.595 Base-Backbone interact. energy: -1.059 local terms energy: -110.494327 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -347.872997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.872997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.872997 (E_RNA) where: Base-Base interactions energy: -242.026 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.036 local terms energy: -105.811518 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -348.921510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.921510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.921510 (E_RNA) where: Base-Base interactions energy: -240.829 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.324 local terms energy: -107.768705 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -324.307958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.307958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.307958 (E_RNA) where: Base-Base interactions energy: -219.200 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.504 local terms energy: -104.604331 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -18.199 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -245.349938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.349938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.349938 (E_RNA) where: Base-Base interactions energy: -162.372 where: short stacking energy: -70.248 Base-Backbone interact. energy: -0.285 local terms energy: -82.693595 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -2.727 tors. eta vs tors. theta energy: -15.741 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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -114.603328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.603328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.603328 (E_RNA) where: Base-Base interactions energy: -42.140 where: short stacking energy: -32.268 Base-Backbone interact. energy: -2.280 local terms energy: -70.183864 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -13.842 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -381.163117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163117 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.080 local terms energy: -120.766153 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -384.424189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.424189 (E_RNA) where: Base-Base interactions energy: -264.397 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.003 local terms energy: -120.024055 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -366.151253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.151253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.151253 (E_RNA) where: Base-Base interactions energy: -251.606 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.000 local terms energy: -114.544623 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -32.437 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -361.086415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.086415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.086415 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.009 local terms energy: -116.776421 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -357.520956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.520956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.520956 (E_RNA) where: Base-Base interactions energy: -240.093 where: short stacking energy: -111.438 Base-Backbone interact. energy: -0.062 local terms energy: -117.366452 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -342.534534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.534534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.534534 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.412 local terms energy: -99.563377 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.267 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -335.974141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.974141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.974141 (E_RNA) where: Base-Base interactions energy: -233.760 where: short stacking energy: -91.631 Base-Backbone interact. energy: -0.058 local terms energy: -102.156900 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -310.228873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.228873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.228873 (E_RNA) where: Base-Base interactions energy: -221.608 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.387 local terms energy: -88.234467 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -26.839 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: 421 Temperature: 1.300000 Total energy: -264.667598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.667598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.667598 (E_RNA) where: Base-Base interactions energy: -179.976 where: short stacking energy: -81.273 Base-Backbone interact. energy: -0.556 local terms energy: -84.135939 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.270 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -105.518172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.518172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.518172 (E_RNA) where: Base-Base interactions energy: -37.822 where: short stacking energy: -32.557 Base-Backbone interact. energy: -0.244 local terms energy: -67.451585 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -1.591 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -372.639385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.639385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.639385 (E_RNA) where: Base-Base interactions energy: -259.817 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.453 local terms energy: -112.369411 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -33.432 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -369.711532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.711532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.711532 (E_RNA) where: Base-Base interactions energy: -255.421 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.641 local terms energy: -113.649994 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -358.894964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.894964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.894964 (E_RNA) where: Base-Base interactions energy: -244.652 where: short stacking energy: -91.739 Base-Backbone interact. energy: 0.110 local terms energy: -114.353201 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -357.396856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.396856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.396856 (E_RNA) where: Base-Base interactions energy: -245.417 where: short stacking energy: -103.704 Base-Backbone interact. energy: -0.011 local terms energy: -111.968367 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -364.723028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.723028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.723028 (E_RNA) where: Base-Base interactions energy: -254.773 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.262 local terms energy: -109.687753 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -344.212483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.212483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.212483 (E_RNA) where: Base-Base interactions energy: -235.396 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.011 local terms energy: -108.805609 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -328.347398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.347398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.347398 (E_RNA) where: Base-Base interactions energy: -232.147 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.009 local terms energy: -96.191346 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -2.898 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -331.483864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.483864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.483864 (E_RNA) where: Base-Base interactions energy: -231.707 where: short stacking energy: -94.938 Base-Backbone interact. energy: 1.147 local terms energy: -100.924335 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -25.082 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: 422 Temperature: 1.300000 Total energy: -229.493198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.493198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.493198 (E_RNA) where: Base-Base interactions energy: -157.412 where: short stacking energy: -68.135 Base-Backbone interact. energy: -0.186 local terms energy: -71.894358 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -103.492928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.492928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.492928 (E_RNA) where: Base-Base interactions energy: -32.269 where: short stacking energy: -32.269 Base-Backbone interact. energy: 0.063 local terms energy: -71.285964 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: 2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -387.812431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.812431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.812431 (E_RNA) where: Base-Base interactions energy: -267.816 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.848 local terms energy: -119.148400 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -384.388640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.388640 (E_RNA) where: Base-Base interactions energy: -274.260 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.043 local terms energy: -110.085775 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -355.345778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.345778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.345778 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.050 local terms energy: -108.486007 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -28.268 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -355.967988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.967988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.967988 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -110.360 Base-Backbone interact. energy: -1.094 local terms energy: -107.059212 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -354.335809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.335809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.335809 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.027 local terms energy: -105.411201 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -341.122997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.122997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.122997 (E_RNA) where: Base-Base interactions energy: -245.578 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.248 local terms energy: -95.296949 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -341.740215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.740215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.740215 (E_RNA) where: Base-Base interactions energy: -236.588 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.183 local terms energy: -104.968935 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -309.265078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.265078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.265078 (E_RNA) where: Base-Base interactions energy: -213.373 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.017 local terms energy: -95.874354 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -239.450476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.450476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.450476 (E_RNA) where: Base-Base interactions energy: -155.621 where: short stacking energy: -73.673 Base-Backbone interact. energy: -0.734 local terms energy: -83.095659 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -22.273 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: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -111.388238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.388238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.388238 (E_RNA) where: Base-Base interactions energy: -50.414 where: short stacking energy: -44.795 Base-Backbone interact. energy: -0.625 local terms energy: -60.349678 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -381.559974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.559974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.559974 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -120.172 Base-Backbone interact. energy: -0.571 local terms energy: -116.411797 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -373.847741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.847741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.847741 (E_RNA) where: Base-Base interactions energy: -260.483 where: short stacking energy: -109.245 Base-Backbone interact. energy: -0.002 local terms energy: -113.362777 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -34.966 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: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -357.474113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.474113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.474113 (E_RNA) where: Base-Base interactions energy: -240.565 where: short stacking energy: -99.896 Base-Backbone interact. energy: -0.712 local terms energy: -116.197041 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -30.094 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -373.715649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.715649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.715649 (E_RNA) where: Base-Base interactions energy: -252.628 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.921 local terms energy: -120.166488 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -350.872111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.872111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.872111 (E_RNA) where: Base-Base interactions energy: -237.876 where: short stacking energy: -104.273 Base-Backbone interact. energy: -1.506 local terms energy: -111.489426 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -351.152354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.152354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.152354 (E_RNA) where: Base-Base interactions energy: -241.857 where: short stacking energy: -100.992 Base-Backbone interact. energy: 0.100 local terms energy: -109.395498 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -335.475221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.475221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.475221 (E_RNA) where: Base-Base interactions energy: -238.958 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.176 local terms energy: -96.341386 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -327.149711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.149711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.149711 (E_RNA) where: Base-Base interactions energy: -217.048 where: short stacking energy: -91.147 Base-Backbone interact. energy: -0.075 local terms energy: -110.026221 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -13.917 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -245.399839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.399839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.399839 (E_RNA) where: Base-Base interactions energy: -163.536 where: short stacking energy: -74.198 Base-Backbone interact. energy: 0.147 local terms energy: -82.010902 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -19.741 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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -111.660462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.660462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.660462 (E_RNA) where: Base-Base interactions energy: -42.409 where: short stacking energy: -39.355 Base-Backbone interact. energy: -0.031 local terms energy: -69.220783 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -378.303256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.303256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.303256 (E_RNA) where: Base-Base interactions energy: -267.042 where: short stacking energy: -104.783 Base-Backbone interact. energy: -0.392 local terms energy: -110.869520 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -385.982068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.982068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.982068 (E_RNA) where: Base-Base interactions energy: -266.240 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.756 local terms energy: -118.986303 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -36.849 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -369.967601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.967601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.967601 (E_RNA) where: Base-Base interactions energy: -250.020 where: short stacking energy: -106.233 Base-Backbone interact. energy: 0.313 local terms energy: -120.260399 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -348.403098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.403098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.403098 (E_RNA) where: Base-Base interactions energy: -231.085 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.742 local terms energy: -116.575708 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -32.430 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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -373.472654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.472654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.472654 (E_RNA) where: Base-Base interactions energy: -262.380 where: short stacking energy: -115.628 Base-Backbone interact. energy: -0.302 local terms energy: -110.790404 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -344.975352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.975352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.975352 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.002 local terms energy: -106.550309 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -348.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.259724 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -102.800 Base-Backbone interact. energy: -0.324 local terms energy: -110.614562 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -33.487 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -328.170205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.170205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.170205 (E_RNA) where: Base-Base interactions energy: -226.730 where: short stacking energy: -100.055 Base-Backbone interact. energy: -0.692 local terms energy: -100.748740 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -28.630 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -230.331634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.331634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.331634 (E_RNA) where: Base-Base interactions energy: -152.665 where: short stacking energy: -59.569 Base-Backbone interact. energy: 0.164 local terms energy: -77.830364 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -104.108966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.108966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.108966 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -42.010 Base-Backbone interact. energy: -0.206 local terms energy: -59.939822 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: 3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -386.049882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.049882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.049882 (E_RNA) where: Base-Base interactions energy: -264.437 where: short stacking energy: -112.958 Base-Backbone interact. energy: -1.203 local terms energy: -120.409029 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -373.066051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.066051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.066051 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.514 local terms energy: -107.873311 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -373.582015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.582015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.582015 (E_RNA) where: Base-Base interactions energy: -270.236 where: short stacking energy: -111.595 Base-Backbone interact. energy: 0.125 local terms energy: -103.470430 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.896 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -363.819543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.819543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.819543 (E_RNA) where: Base-Base interactions energy: -250.658 where: short stacking energy: -108.511 Base-Backbone interact. energy: -0.505 local terms energy: -112.655959 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -32.796 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -352.278793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.278793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.278793 (E_RNA) where: Base-Base interactions energy: -253.063 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.061 local terms energy: -99.154620 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -350.977881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.977881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.977881 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -103.703 Base-Backbone interact. energy: -0.609 local terms energy: -105.614053 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -333.074894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.074894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.074894 (E_RNA) where: Base-Base interactions energy: -225.490 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.735 local terms energy: -106.850097 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -331.361871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.361871 (E_RNA) where: Base-Base interactions energy: -231.999 where: short stacking energy: -100.016 Base-Backbone interact. energy: -0.218 local terms energy: -99.144708 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -15.471 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -246.581934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.581934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.581934 (E_RNA) where: Base-Base interactions energy: -171.171 where: short stacking energy: -74.746 Base-Backbone interact. energy: -0.013 local terms energy: -75.398461 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -114.218804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.218804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.218804 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -47.303 Base-Backbone interact. energy: -0.552 local terms energy: -66.363948 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -396.445479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.445479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.445479 (E_RNA) where: Base-Base interactions energy: -271.415 where: short stacking energy: -123.978 Base-Backbone interact. energy: -0.570 local terms energy: -124.460218 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -380.688993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.688993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.688993 (E_RNA) where: Base-Base interactions energy: -262.923 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.160 local terms energy: -117.606429 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -378.326630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.326630 (E_RNA) where: Base-Base interactions energy: -258.988 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.182 local terms energy: -119.156453 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -369.391673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.391673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.391673 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.417 local terms energy: -110.855895 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -350.485242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.485242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.485242 (E_RNA) where: Base-Base interactions energy: -244.127 where: short stacking energy: -104.133 Base-Backbone interact. energy: 1.299 local terms energy: -107.656798 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -338.997423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.997423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.997423 (E_RNA) where: Base-Base interactions energy: -235.169 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.002 local terms energy: -103.826259 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -343.194930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.194930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.194930 (E_RNA) where: Base-Base interactions energy: -234.911 where: short stacking energy: -100.004 Base-Backbone interact. energy: -0.594 local terms energy: -107.689945 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -335.493618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.493618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.493618 (E_RNA) where: Base-Base interactions energy: -232.307 where: short stacking energy: -96.860 Base-Backbone interact. energy: 0.518 local terms energy: -103.704477 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -237.861335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.861335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.861335 (E_RNA) where: Base-Base interactions energy: -153.148 where: short stacking energy: -77.575 Base-Backbone interact. energy: -0.255 local terms energy: -84.458275 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -105.150451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.150451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.150451 (E_RNA) where: Base-Base interactions energy: -37.628 where: short stacking energy: -35.244 Base-Backbone interact. energy: 0.550 local terms energy: -68.072815 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -395.003181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.003181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.003181 (E_RNA) where: Base-Base interactions energy: -274.110 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.661 local terms energy: -120.231580 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -378.261911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.261911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.261911 (E_RNA) where: Base-Base interactions energy: -254.067 where: short stacking energy: -109.251 Base-Backbone interact. energy: 0.045 local terms energy: -124.239739 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -33.558 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -370.545319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.545319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.545319 (E_RNA) where: Base-Base interactions energy: -250.588 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.543 local terms energy: -119.414004 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -358.827642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.827642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.827642 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -99.227 Base-Backbone interact. energy: -0.063 local terms energy: -113.945572 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -344.771338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.771338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.771338 (E_RNA) where: Base-Base interactions energy: -236.737 where: short stacking energy: -99.365 Base-Backbone interact. energy: -0.156 local terms energy: -107.878546 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -15.776 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -329.476669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.476669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.476669 (E_RNA) where: Base-Base interactions energy: -221.343 where: short stacking energy: -86.181 Base-Backbone interact. energy: 0.121 local terms energy: -108.254509 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.718 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -314.346841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.346841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.346841 (E_RNA) where: Base-Base interactions energy: -211.771 where: short stacking energy: -90.673 Base-Backbone interact. energy: 1.710 local terms energy: -104.285971 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -332.529415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.529415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.529415 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -96.327 Base-Backbone interact. energy: -0.063 local terms energy: -101.722019 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -251.681064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.681064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.681064 (E_RNA) where: Base-Base interactions energy: -172.316 where: short stacking energy: -86.723 Base-Backbone interact. energy: -0.707 local terms energy: -78.658278 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -17.170 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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -112.485377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.485377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.485377 (E_RNA) where: Base-Base interactions energy: -34.308 where: short stacking energy: -23.648 Base-Backbone interact. energy: -0.999 local terms energy: -77.178251 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -10.461 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -386.597351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.597351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.597351 (E_RNA) where: Base-Base interactions energy: -259.596 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.437 local terms energy: -126.564490 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -36.207 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -384.273836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.273836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.273836 (E_RNA) where: Base-Base interactions energy: -260.219 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.387 local terms energy: -123.668352 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -379.305923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.305923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.305923 (E_RNA) where: Base-Base interactions energy: -264.752 where: short stacking energy: -107.208 Base-Backbone interact. energy: 0.289 local terms energy: -114.842399 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -368.111601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.111601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.111601 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -101.817 Base-Backbone interact. energy: -0.138 local terms energy: -118.971627 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -360.907515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.907515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.907515 (E_RNA) where: Base-Base interactions energy: -248.467 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.003 local terms energy: -112.437385 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -342.212975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.212975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.212975 (E_RNA) where: Base-Base interactions energy: -233.777 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.064 local terms energy: -108.372042 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -315.756482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.756482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.756482 (E_RNA) where: Base-Base interactions energy: -226.820 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.154 local terms energy: -88.782805 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -317.943247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.943247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.943247 (E_RNA) where: Base-Base interactions energy: -227.160 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.138 local terms energy: -90.645392 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -30.805 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -245.112725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.112725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.112725 (E_RNA) where: Base-Base interactions energy: -168.766 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.443 local terms energy: -75.903183 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -107.100523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.100523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.100523 (E_RNA) where: Base-Base interactions energy: -41.032 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.930 local terms energy: -65.138745 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -388.599411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.599411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.599411 (E_RNA) where: Base-Base interactions energy: -266.778 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.162 local terms energy: -121.659290 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -384.323658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.323658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.323658 (E_RNA) where: Base-Base interactions energy: -268.834 where: short stacking energy: -112.326 Base-Backbone interact. energy: -0.007 local terms energy: -115.482689 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -37.232 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -379.385124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.385124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.385124 (E_RNA) where: Base-Base interactions energy: -271.093 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.001 local terms energy: -108.291457 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -350.812158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.812158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.812158 (E_RNA) where: Base-Base interactions energy: -247.808 where: short stacking energy: -102.216 Base-Backbone interact. energy: -1.313 local terms energy: -101.690795 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -363.710575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.710575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.710575 (E_RNA) where: Base-Base interactions energy: -247.301 where: short stacking energy: -101.945 Base-Backbone interact. energy: -0.133 local terms energy: -116.275977 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -341.760790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.760790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.760790 (E_RNA) where: Base-Base interactions energy: -241.887 where: short stacking energy: -95.161 Base-Backbone interact. energy: -0.360 local terms energy: -99.513350 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.275 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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -340.008772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.008772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.008772 (E_RNA) where: Base-Base interactions energy: -232.782 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.523 local terms energy: -106.704039 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -324.097650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.097650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.097650 (E_RNA) where: Base-Base interactions energy: -224.814 where: short stacking energy: -95.332 Base-Backbone interact. energy: -0.794 local terms energy: -98.488936 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -269.318262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.318262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.318262 (E_RNA) where: Base-Base interactions energy: -185.931 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.924 local terms energy: -82.463079 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -98.299785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.299785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.299785 (E_RNA) where: Base-Base interactions energy: -31.826 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.276 local terms energy: -66.197584 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -396.129531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.129531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.129531 (E_RNA) where: Base-Base interactions energy: -266.424 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.236 local terms energy: -129.469243 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -381.031525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.031525 (E_RNA) where: Base-Base interactions energy: -261.252 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.290 local terms energy: -119.489292 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -375.532161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.532161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.532161 (E_RNA) where: Base-Base interactions energy: -257.684 where: short stacking energy: -119.895 Base-Backbone interact. energy: -0.003 local terms energy: -117.844423 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -36.159 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -352.918672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.918672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.918672 (E_RNA) where: Base-Base interactions energy: -244.106 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.162 local terms energy: -108.650367 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -360.331058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.331058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.331058 (E_RNA) where: Base-Base interactions energy: -248.065 where: short stacking energy: -101.614 Base-Backbone interact. energy: 0.523 local terms energy: -112.789824 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -29.046 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: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -337.148878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.148878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.148878 (E_RNA) where: Base-Base interactions energy: -226.102 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.050 local terms energy: -110.996977 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -331.422117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.422117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.422117 (E_RNA) where: Base-Base interactions energy: -229.554 where: short stacking energy: -87.682 Base-Backbone interact. energy: -0.299 local terms energy: -101.569418 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -337.879493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.879493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.879493 (E_RNA) where: Base-Base interactions energy: -241.561 where: short stacking energy: -106.399 Base-Backbone interact. energy: -0.702 local terms energy: -95.616332 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -259.583158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.583158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.583158 (E_RNA) where: Base-Base interactions energy: -176.503 where: short stacking energy: -78.629 Base-Backbone interact. energy: -0.138 local terms energy: -82.941256 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -110.290016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.290016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.290016 (E_RNA) where: Base-Base interactions energy: -35.056 where: short stacking energy: -34.286 Base-Backbone interact. energy: -0.738 local terms energy: -74.496071 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -387.988329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.988329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.988329 (E_RNA) where: Base-Base interactions energy: -272.241 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.004 local terms energy: -115.742921 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -386.373303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.373303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.373303 (E_RNA) where: Base-Base interactions energy: -271.080 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.002 local terms energy: -115.291169 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -36.297 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -376.629046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.629046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629046 (E_RNA) where: Base-Base interactions energy: -258.794 where: short stacking energy: -107.355 Base-Backbone interact. energy: -0.241 local terms energy: -117.593604 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -357.501288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.501288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.501288 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -104.762 Base-Backbone interact. energy: 0.602 local terms energy: -109.366357 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -344.581766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.581766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.581766 (E_RNA) where: Base-Base interactions energy: -231.705 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.017 local terms energy: -112.860281 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -341.967745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.967745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.967745 (E_RNA) where: Base-Base interactions energy: -235.432 where: short stacking energy: -97.579 Base-Backbone interact. energy: 0.703 local terms energy: -107.238829 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -321.274461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.274461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.274461 (E_RNA) where: Base-Base interactions energy: -224.620 where: short stacking energy: -90.853 Base-Backbone interact. energy: -1.460 local terms energy: -95.194584 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -295.593673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.593673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.593673 (E_RNA) where: Base-Base interactions energy: -200.909 where: short stacking energy: -76.338 Base-Backbone interact. energy: -0.327 local terms energy: -94.357509 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -259.010166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.010166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.010166 (E_RNA) where: Base-Base interactions energy: -179.020 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.541 local terms energy: -79.449207 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -118.388211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.388211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.388211 (E_RNA) where: Base-Base interactions energy: -46.603 where: short stacking energy: -46.551 Base-Backbone interact. energy: -0.171 local terms energy: -71.613505 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -388.403030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.403030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.403030 (E_RNA) where: Base-Base interactions energy: -264.150 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.024 local terms energy: -124.229076 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -365.425243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.425243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.425243 (E_RNA) where: Base-Base interactions energy: -248.963 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.243 local terms energy: -116.219633 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -32.063 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -379.334229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.334229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.334229 (E_RNA) where: Base-Base interactions energy: -253.871 where: short stacking energy: -109.414 Base-Backbone interact. energy: -0.291 local terms energy: -125.172747 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -33.508 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -368.424791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.424791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.424791 (E_RNA) where: Base-Base interactions energy: -251.998 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.011 local terms energy: -116.415797 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -350.308234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.308234 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -99.623 Base-Backbone interact. energy: 0.201 local terms energy: -99.316841 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -321.143753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.143753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.143753 (E_RNA) where: Base-Base interactions energy: -226.936 where: short stacking energy: -91.318 Base-Backbone interact. energy: -0.338 local terms energy: -93.869672 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -326.230698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.230698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.230698 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -91.360 Base-Backbone interact. energy: -0.065 local terms energy: -99.544639 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -14.327 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -303.809771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.809771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.809771 (E_RNA) where: Base-Base interactions energy: -215.428 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.246 local terms energy: -88.135921 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -21.218 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -206.716445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.716445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.716445 (E_RNA) where: Base-Base interactions energy: -124.441 where: short stacking energy: -58.575 Base-Backbone interact. energy: 0.367 local terms energy: -82.642504 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -9.724 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: 433 Temperature: 1.350000 Total energy: -119.331166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.331166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.331166 (E_RNA) where: Base-Base interactions energy: -42.965 where: short stacking energy: -42.916 Base-Backbone interact. energy: -0.068 local terms energy: -76.297927 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -7.524 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -381.017366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017366 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.060 local terms energy: -115.394347 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -34.214 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -384.559536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.559536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.559536 (E_RNA) where: Base-Base interactions energy: -263.310 where: short stacking energy: -110.164 Base-Backbone interact. energy: -0.026 local terms energy: -121.223616 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -368.074675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.074675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.074675 (E_RNA) where: Base-Base interactions energy: -251.172 where: short stacking energy: -101.964 Base-Backbone interact. energy: -0.350 local terms energy: -116.552194 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -367.345865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.345865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.345865 (E_RNA) where: Base-Base interactions energy: -254.663 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.573 local terms energy: -112.109647 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -341.112885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.112885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.112885 (E_RNA) where: Base-Base interactions energy: -223.153 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.790 local terms energy: -117.169849 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -349.763188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.763188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.763188 (E_RNA) where: Base-Base interactions energy: -238.885 where: short stacking energy: -97.882 Base-Backbone interact. energy: 0.763 local terms energy: -111.641770 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -332.455163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.455163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.455163 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -100.803 Base-Backbone interact. energy: -0.283 local terms energy: -107.586422 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -312.567578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.567578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.567578 (E_RNA) where: Base-Base interactions energy: -208.796 where: short stacking energy: -95.329 Base-Backbone interact. energy: -0.964 local terms energy: -102.807211 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -15.595 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -219.000136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.000136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.000136 (E_RNA) where: Base-Base interactions energy: -141.055 where: short stacking energy: -71.534 Base-Backbone interact. energy: 0.181 local terms energy: -78.126394 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -107.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.217020 (E_RNA) where: Base-Base interactions energy: -37.900 where: short stacking energy: -29.632 Base-Backbone interact. energy: -0.500 local terms energy: -68.816377 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -380.626328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.626328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.626328 (E_RNA) where: Base-Base interactions energy: -267.183 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.588 local terms energy: -112.854983 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -376.646752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.646752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646752 (E_RNA) where: Base-Base interactions energy: -255.676 where: short stacking energy: -106.358 Base-Backbone interact. energy: -0.397 local terms energy: -120.573450 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -36.590 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: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -363.354474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.354474 (E_RNA) where: Base-Base interactions energy: -247.416 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.031 local terms energy: -115.907134 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -362.979629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.979629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.979629 (E_RNA) where: Base-Base interactions energy: -248.968 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.219 local terms energy: -113.792882 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -362.996235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.996235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.996235 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -101.759 Base-Backbone interact. energy: -0.031 local terms energy: -120.748980 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -344.004057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.004057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.004057 (E_RNA) where: Base-Base interactions energy: -242.251 where: short stacking energy: -104.374 Base-Backbone interact. energy: -0.655 local terms energy: -101.097754 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -333.622339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.622339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.622339 (E_RNA) where: Base-Base interactions energy: -230.595 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.541 local terms energy: -102.486281 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -285.512908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.512908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.512908 (E_RNA) where: Base-Base interactions energy: -190.497 where: short stacking energy: -87.540 Base-Backbone interact. energy: -0.394 local terms energy: -94.621866 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -236.174247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.174247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.174247 (E_RNA) where: Base-Base interactions energy: -155.003 where: short stacking energy: -56.371 Base-Backbone interact. energy: -0.129 local terms energy: -81.042215 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -117.148181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.148181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.148181 (E_RNA) where: Base-Base interactions energy: -56.621 where: short stacking energy: -36.561 Base-Backbone interact. energy: 0.227 local terms energy: -60.754772 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -379.827215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.827215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.827215 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.616 local terms energy: -108.562773 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -384.840060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.840060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.840060 (E_RNA) where: Base-Base interactions energy: -262.711 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.254 local terms energy: -121.875227 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -352.775292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.775292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.775292 (E_RNA) where: Base-Base interactions energy: -249.686 where: short stacking energy: -102.104 Base-Backbone interact. energy: -0.468 local terms energy: -102.621660 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -362.182023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.182023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.182023 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.575 local terms energy: -110.480631 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -353.448076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.448076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.448076 (E_RNA) where: Base-Base interactions energy: -242.218 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.001 local terms energy: -111.228897 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -357.975750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.975750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.975750 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.638 local terms energy: -107.968261 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -328.333356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.333356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.333356 (E_RNA) where: Base-Base interactions energy: -221.429 where: short stacking energy: -94.097 Base-Backbone interact. energy: -0.126 local terms energy: -106.778582 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -253.986642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.986642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.986642 (E_RNA) where: Base-Base interactions energy: -171.337 where: short stacking energy: -71.142 Base-Backbone interact. energy: -0.353 local terms energy: -82.296014 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -15.146 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -227.406769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.406769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.406769 (E_RNA) where: Base-Base interactions energy: -133.712 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.912 local terms energy: -92.782754 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -108.534165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.534165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.534165 (E_RNA) where: Base-Base interactions energy: -28.961 where: short stacking energy: -22.322 Base-Backbone interact. energy: -0.636 local terms energy: -78.937880 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -4.137 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -383.865516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.865516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.865516 (E_RNA) where: Base-Base interactions energy: -261.424 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.903 local terms energy: -121.538251 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -384.936831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.936831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.936831 (E_RNA) where: Base-Base interactions energy: -266.771 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.276 local terms energy: -117.890302 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -358.145384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.145384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145384 (E_RNA) where: Base-Base interactions energy: -253.668 where: short stacking energy: -102.351 Base-Backbone interact. energy: -0.002 local terms energy: -104.474864 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -358.319040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.319040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.319040 (E_RNA) where: Base-Base interactions energy: -253.304 where: short stacking energy: -100.434 Base-Backbone interact. energy: -0.170 local terms energy: -104.845602 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -362.222747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.222747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.222747 (E_RNA) where: Base-Base interactions energy: -249.255 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.064 local terms energy: -112.903405 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -338.542548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.542548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.542548 (E_RNA) where: Base-Base interactions energy: -240.103 where: short stacking energy: -102.693 Base-Backbone interact. energy: -0.287 local terms energy: -98.152377 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -25.525 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: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -331.197654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.197654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.197654 (E_RNA) where: Base-Base interactions energy: -222.884 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.606 local terms energy: -107.706869 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -254.039576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.039576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.039576 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -72.353 Base-Backbone interact. energy: -0.440 local terms energy: -88.201244 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -195.877373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.877373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.877373 (E_RNA) where: Base-Base interactions energy: -121.692 where: short stacking energy: -58.731 Base-Backbone interact. energy: -1.152 local terms energy: -73.032494 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -16.228 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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -107.291588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.291588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.291588 (E_RNA) where: Base-Base interactions energy: -40.821 where: short stacking energy: -37.287 Base-Backbone interact. energy: 1.735 local terms energy: -68.205524 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -14.497 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: 438 Temperature: 0.900000 Total energy: -384.276815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.276815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.276815 (E_RNA) where: Base-Base interactions energy: -272.897 where: short stacking energy: -112.742 Base-Backbone interact. energy: -0.337 local terms energy: -111.043226 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -34.225 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -374.373124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.373124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.373124 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -112.757 Base-Backbone interact. energy: -0.003 local terms energy: -109.913079 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -356.644013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.644013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.644013 (E_RNA) where: Base-Base interactions energy: -246.220 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.208 local terms energy: -110.215866 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -363.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.167035 (E_RNA) where: Base-Base interactions energy: -241.347 where: short stacking energy: -111.258 Base-Backbone interact. energy: -0.202 local terms energy: -121.618313 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -353.573814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.573814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.573814 (E_RNA) where: Base-Base interactions energy: -248.300 where: short stacking energy: -106.990 Base-Backbone interact. energy: -0.281 local terms energy: -104.992764 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -321.079220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.079220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.079220 (E_RNA) where: Base-Base interactions energy: -224.829 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.744 local terms energy: -95.506592 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -328.763170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.763170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.763170 (E_RNA) where: Base-Base interactions energy: -213.751 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.320 local terms energy: -114.692571 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -238.209044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.209044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.209044 (E_RNA) where: Base-Base interactions energy: -159.382 where: short stacking energy: -72.983 Base-Backbone interact. energy: -0.306 local terms energy: -78.520918 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -13.244 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -223.006664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.006664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.006664 (E_RNA) where: Base-Base interactions energy: -129.049 where: short stacking energy: -68.177 Base-Backbone interact. energy: 0.150 local terms energy: -94.107611 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -103.142415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.142415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.142415 (E_RNA) where: Base-Base interactions energy: -36.279 where: short stacking energy: -36.279 Base-Backbone interact. energy: 0.253 local terms energy: -67.116091 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -388.771959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771959 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.576 local terms energy: -122.381277 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -377.014636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.014636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.014636 (E_RNA) where: Base-Base interactions energy: -262.625 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.795 local terms energy: -113.594450 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -373.865624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.865624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.865624 (E_RNA) where: Base-Base interactions energy: -256.623 where: short stacking energy: -104.390 Base-Backbone interact. energy: -0.660 local terms energy: -116.582666 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -360.820274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.820274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.820274 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -102.920 Base-Backbone interact. energy: -0.255 local terms energy: -116.959325 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -30.774 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: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -364.053640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.053640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.053640 (E_RNA) where: Base-Base interactions energy: -254.223 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.001 local terms energy: -109.830384 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -33.388 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -335.032857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.032857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.032857 (E_RNA) where: Base-Base interactions energy: -239.355 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.729 local terms energy: -94.949243 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -330.184728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.184728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.184728 (E_RNA) where: Base-Base interactions energy: -235.705 where: short stacking energy: -104.491 Base-Backbone interact. energy: -0.013 local terms energy: -94.466055 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -29.320 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: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -237.291651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.291651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.291651 (E_RNA) where: Base-Base interactions energy: -152.011 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.892 local terms energy: -84.388533 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -7.233 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -216.107722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.107722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.107722 (E_RNA) where: Base-Base interactions energy: -136.003 where: short stacking energy: -68.892 Base-Backbone interact. energy: -0.757 local terms energy: -79.347870 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -15.631 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -107.513010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.513010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.513010 (E_RNA) where: Base-Base interactions energy: -48.818 where: short stacking energy: -42.948 Base-Backbone interact. energy: -0.155 local terms energy: -58.540238 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -383.509366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.509366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.509366 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.013 local terms energy: -118.910879 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -377.079200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.079200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.079200 (E_RNA) where: Base-Base interactions energy: -264.767 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.014 local terms energy: -112.298946 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -370.957701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.957701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.957701 (E_RNA) where: Base-Base interactions energy: -262.680 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.651 local terms energy: -107.626118 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -366.223090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.223090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.223090 (E_RNA) where: Base-Base interactions energy: -253.555 where: short stacking energy: -108.394 Base-Backbone interact. energy: -1.829 local terms energy: -110.838572 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -352.442540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.442540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.442540 (E_RNA) where: Base-Base interactions energy: -233.090 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.999 local terms energy: -118.353736 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -33.593 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -337.935442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.935442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.935442 (E_RNA) where: Base-Base interactions energy: -235.071 where: short stacking energy: -96.105 Base-Backbone interact. energy: 0.053 local terms energy: -102.917168 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -240.291397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.291397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.291397 (E_RNA) where: Base-Base interactions energy: -157.763 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.210 local terms energy: -82.318707 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -333.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.262235 (E_RNA) where: Base-Base interactions energy: -241.375 where: short stacking energy: -100.239 Base-Backbone interact. energy: -0.234 local terms energy: -91.654091 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -229.626349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.626349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.626349 (E_RNA) where: Base-Base interactions energy: -159.806 where: short stacking energy: -73.572 Base-Backbone interact. energy: -0.154 local terms energy: -69.666471 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -11.658 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -108.431510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.431510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.431510 (E_RNA) where: Base-Base interactions energy: -41.369 where: short stacking energy: -32.383 Base-Backbone interact. energy: -0.212 local terms energy: -66.850635 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -14.549 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -380.785805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.785805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.785805 (E_RNA) where: Base-Base interactions energy: -260.742 where: short stacking energy: -106.834 Base-Backbone interact. energy: -0.003 local terms energy: -120.041335 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -388.161175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.161175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.161175 (E_RNA) where: Base-Base interactions energy: -264.402 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.013 local terms energy: -123.746837 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -371.583038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.583038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.583038 (E_RNA) where: Base-Base interactions energy: -253.274 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.732 local terms energy: -117.577297 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -36.916 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -359.795422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.795422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.795422 (E_RNA) where: Base-Base interactions energy: -242.976 where: short stacking energy: -104.241 Base-Backbone interact. energy: -0.004 local terms energy: -116.815658 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -344.838646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.838646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.838646 (E_RNA) where: Base-Base interactions energy: -235.828 where: short stacking energy: -101.285 Base-Backbone interact. energy: -0.018 local terms energy: -108.993279 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -335.282460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.282460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.282460 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.195 local terms energy: -98.773017 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -14.232 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -251.949453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.949453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.949453 (E_RNA) where: Base-Base interactions energy: -162.010 where: short stacking energy: -78.552 Base-Backbone interact. energy: -0.405 local terms energy: -89.534376 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -330.634487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.634487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.634487 (E_RNA) where: Base-Base interactions energy: -242.100 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.252 local terms energy: -88.283189 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -219.613279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.613279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.613279 (E_RNA) where: Base-Base interactions energy: -135.769 where: short stacking energy: -57.185 Base-Backbone interact. energy: -1.059 local terms energy: -82.785369 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -111.540706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.540706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.540706 (E_RNA) where: Base-Base interactions energy: -55.064 where: short stacking energy: -37.130 Base-Backbone interact. energy: 2.690 local terms energy: -59.166180 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: 4.247 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -379.806715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.806715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.806715 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.205 local terms energy: -104.929713 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -375.963439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.963439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.963439 (E_RNA) where: Base-Base interactions energy: -263.195 where: short stacking energy: -116.231 Base-Backbone interact. energy: 0.885 local terms energy: -113.653744 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -362.771773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.771773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.771773 (E_RNA) where: Base-Base interactions energy: -252.071 where: short stacking energy: -103.419 Base-Backbone interact. energy: -0.196 local terms energy: -110.504329 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -32.133 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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -364.190669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.190669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.190669 (E_RNA) where: Base-Base interactions energy: -249.544 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.990 local terms energy: -113.655970 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -337.542430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.542430 (E_RNA) where: Base-Base interactions energy: -243.072 where: short stacking energy: -95.972 Base-Backbone interact. energy: -1.732 local terms energy: -92.738263 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -18.075 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: 442 Temperature: 1.150000 Total energy: -349.755865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.755865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.755865 (E_RNA) where: Base-Base interactions energy: -238.143 where: short stacking energy: -105.462 Base-Backbone interact. energy: -0.014 local terms energy: -111.598701 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -329.364857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.364857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.364857 (E_RNA) where: Base-Base interactions energy: -233.397 where: short stacking energy: -97.455 Base-Backbone interact. energy: -0.637 local terms energy: -95.330240 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -224.803905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.803905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.803905 (E_RNA) where: Base-Base interactions energy: -132.805 where: short stacking energy: -63.071 Base-Backbone interact. energy: -0.759 local terms energy: -91.239623 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -240.391720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.391720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.391720 (E_RNA) where: Base-Base interactions energy: -162.881 where: short stacking energy: -83.877 Base-Backbone interact. energy: 1.290 local terms energy: -78.801212 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -104.960822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.960822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.960822 (E_RNA) where: Base-Base interactions energy: -44.323 where: short stacking energy: -37.250 Base-Backbone interact. energy: 0.526 local terms energy: -61.164057 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: 6.654 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: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -378.124096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.124096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124096 (E_RNA) where: Base-Base interactions energy: -265.392 where: short stacking energy: -117.280 Base-Backbone interact. energy: -0.139 local terms energy: -112.593698 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -383.028536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.028536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.028536 (E_RNA) where: Base-Base interactions energy: -262.632 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.730 local terms energy: -119.666699 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -374.492429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.492429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.492429 (E_RNA) where: Base-Base interactions energy: -259.340 where: short stacking energy: -115.837 Base-Backbone interact. energy: -0.812 local terms energy: -114.340468 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -340.768316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.768316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768316 (E_RNA) where: Base-Base interactions energy: -237.075 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.722 local terms energy: -102.971331 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.138 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -345.816524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.816524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.816524 (E_RNA) where: Base-Base interactions energy: -241.419 where: short stacking energy: -102.244 Base-Backbone interact. energy: 0.615 local terms energy: -105.011742 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -353.267134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.267134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.267134 (E_RNA) where: Base-Base interactions energy: -243.387 where: short stacking energy: -106.044 Base-Backbone interact. energy: -0.027 local terms energy: -109.853354 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -351.199149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.199149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.199149 (E_RNA) where: Base-Base interactions energy: -236.122 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.647 local terms energy: -114.430346 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -253.972543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.972543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.972543 (E_RNA) where: Base-Base interactions energy: -158.970 where: short stacking energy: -78.306 Base-Backbone interact. energy: -1.536 local terms energy: -93.466328 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -203.382316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.382316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.382316 (E_RNA) where: Base-Base interactions energy: -120.453 where: short stacking energy: -54.495 Base-Backbone interact. energy: -0.118 local terms energy: -82.810645 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -103.921368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.921368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.921368 (E_RNA) where: Base-Base interactions energy: -35.048 where: short stacking energy: -27.088 Base-Backbone interact. energy: -0.284 local terms energy: -68.588857 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -1.517 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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -396.951139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.951139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.951139 (E_RNA) where: Base-Base interactions energy: -270.683 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.348 local terms energy: -125.920343 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -391.353661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.353661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.353661 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.838 local terms energy: -121.019497 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -367.377015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.377015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.377015 (E_RNA) where: Base-Base interactions energy: -258.352 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.251 local terms energy: -108.774546 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -354.138544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.138544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.138544 (E_RNA) where: Base-Base interactions energy: -244.199 where: short stacking energy: -99.687 Base-Backbone interact. energy: 0.578 local terms energy: -110.517514 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -30.633 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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -362.452044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.452044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.452044 (E_RNA) where: Base-Base interactions energy: -248.772 where: short stacking energy: -112.415 Base-Backbone interact. energy: 0.219 local terms energy: -113.899241 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -342.019579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.019579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.019579 (E_RNA) where: Base-Base interactions energy: -227.305 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.305 local terms energy: -114.410183 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -344.701031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.701031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.701031 (E_RNA) where: Base-Base interactions energy: -234.607 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.004 local terms energy: -110.090084 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -225.387896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.387896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.387896 (E_RNA) where: Base-Base interactions energy: -144.763 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.432 local terms energy: -80.192992 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -12.360 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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -218.022813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.022813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.022813 (E_RNA) where: Base-Base interactions energy: -134.428 where: short stacking energy: -67.468 Base-Backbone interact. energy: -0.325 local terms energy: -83.269801 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -9.976 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: 444 Temperature: 1.350000 Total energy: -108.332575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.332575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.332575 (E_RNA) where: Base-Base interactions energy: -51.838 where: short stacking energy: -39.215 Base-Backbone interact. energy: 0.830 local terms energy: -57.324724 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: 2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -389.148756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.148756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.148756 (E_RNA) where: Base-Base interactions energy: -262.723 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.325 local terms energy: -126.100515 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -370.225620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.225620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.225620 (E_RNA) where: Base-Base interactions energy: -266.267 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.235 local terms energy: -103.723423 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -373.737548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.737548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.737548 (E_RNA) where: Base-Base interactions energy: -256.798 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.123 local terms energy: -116.816215 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -363.915155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.915155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.915155 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -110.118 Base-Backbone interact. energy: -0.002 local terms energy: -113.483206 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -372.915180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.915180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.915180 (E_RNA) where: Base-Base interactions energy: -260.202 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.661 local terms energy: -112.052235 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -358.774379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.774379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.774379 (E_RNA) where: Base-Base interactions energy: -251.234 where: short stacking energy: -110.386 Base-Backbone interact. energy: -0.342 local terms energy: -107.198187 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -341.203279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.203279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.203279 (E_RNA) where: Base-Base interactions energy: -237.461 where: short stacking energy: -101.398 Base-Backbone interact. energy: -0.074 local terms energy: -103.668345 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -218.634141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.634141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.634141 (E_RNA) where: Base-Base interactions energy: -136.080 where: short stacking energy: -60.739 Base-Backbone interact. energy: -0.993 local terms energy: -81.561321 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -19.470 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: 445 Temperature: 1.300000 Total energy: -210.707530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.707530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.707530 (E_RNA) where: Base-Base interactions energy: -134.041 where: short stacking energy: -64.861 Base-Backbone interact. energy: -0.958 local terms energy: -75.708617 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -7.285 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: 445 Temperature: 1.350000 Total energy: -143.694965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.694965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.694965 (E_RNA) where: Base-Base interactions energy: -66.443 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.062 local terms energy: -77.190181 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -8.233 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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -383.656193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.656193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.656193 (E_RNA) where: Base-Base interactions energy: -264.789 where: short stacking energy: -113.781 Base-Backbone interact. energy: -0.346 local terms energy: -118.520885 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -371.318369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.318369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.318369 (E_RNA) where: Base-Base interactions energy: -257.071 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.207 local terms energy: -114.040063 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -373.579891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.579891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.579891 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -107.080 Base-Backbone interact. energy: -0.159 local terms energy: -113.991621 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -360.718326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.718326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.718326 (E_RNA) where: Base-Base interactions energy: -243.962 where: short stacking energy: -108.081 Base-Backbone interact. energy: 0.558 local terms energy: -117.314313 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -364.158516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.158516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.158516 (E_RNA) where: Base-Base interactions energy: -255.461 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.373 local terms energy: -108.324747 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -32.661 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -348.360407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.360407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.360407 (E_RNA) where: Base-Base interactions energy: -237.243 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.827 local terms energy: -110.290903 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -30.711 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -338.090793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.090793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.090793 (E_RNA) where: Base-Base interactions energy: -234.701 where: short stacking energy: -101.996 Base-Backbone interact. energy: 0.085 local terms energy: -103.474761 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -236.250210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.250210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.250210 (E_RNA) where: Base-Base interactions energy: -140.381 where: short stacking energy: -64.219 Base-Backbone interact. energy: -0.590 local terms energy: -95.279253 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -215.951202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.951202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.951202 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -58.864 Base-Backbone interact. energy: -0.372 local terms energy: -73.900768 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -100.295270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.295270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.295270 (E_RNA) where: Base-Base interactions energy: -34.814 where: short stacking energy: -34.814 Base-Backbone interact. energy: -0.137 local terms energy: -65.344434 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -389.845990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.845990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.845990 (E_RNA) where: Base-Base interactions energy: -272.307 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.673 local terms energy: -116.866321 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -35.388 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -381.678333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.678333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.678333 (E_RNA) where: Base-Base interactions energy: -260.063 where: short stacking energy: -114.877 Base-Backbone interact. energy: -0.260 local terms energy: -121.355453 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -357.596647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.596647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.596647 (E_RNA) where: Base-Base interactions energy: -250.818 where: short stacking energy: -98.993 Base-Backbone interact. energy: -0.173 local terms energy: -106.605800 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -12.562 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -376.455965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.455965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.455965 (E_RNA) where: Base-Base interactions energy: -257.562 where: short stacking energy: -110.949 Base-Backbone interact. energy: -0.055 local terms energy: -118.839037 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -360.561615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.561615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.561615 (E_RNA) where: Base-Base interactions energy: -247.144 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.881 local terms energy: -112.536604 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -350.514744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.514744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.514744 (E_RNA) where: Base-Base interactions energy: -242.712 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.010 local terms energy: -107.792697 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -340.018508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.018508 (E_RNA) where: Base-Base interactions energy: -232.111 where: short stacking energy: -93.771 Base-Backbone interact. energy: -0.731 local terms energy: -107.176628 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -18.322 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: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -225.347608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.347608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.347608 (E_RNA) where: Base-Base interactions energy: -138.743 where: short stacking energy: -69.793 Base-Backbone interact. energy: -0.792 local terms energy: -85.812952 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -12.315 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -219.113256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.113256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.113256 (E_RNA) where: Base-Base interactions energy: -134.191 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.180 local terms energy: -84.742728 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -112.256692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.256692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.256692 (E_RNA) where: Base-Base interactions energy: -41.096 where: short stacking energy: -37.309 Base-Backbone interact. energy: -0.327 local terms energy: -70.833119 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -387.000343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.000343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.000343 (E_RNA) where: Base-Base interactions energy: -260.586 where: short stacking energy: -117.920 Base-Backbone interact. energy: -1.847 local terms energy: -124.566910 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -373.391450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.391450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.391450 (E_RNA) where: Base-Base interactions energy: -257.919 where: short stacking energy: -114.888 Base-Backbone interact. energy: -0.446 local terms energy: -115.026665 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -372.953010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.953010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.953010 (E_RNA) where: Base-Base interactions energy: -245.121 where: short stacking energy: -103.259 Base-Backbone interact. energy: -1.059 local terms energy: -126.772710 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -358.336709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.336709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.336709 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.719 local terms energy: -103.079574 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -14.244 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: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -356.532479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.532479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.532479 (E_RNA) where: Base-Base interactions energy: -245.171 where: short stacking energy: -103.227 Base-Backbone interact. energy: 0.351 local terms energy: -111.711866 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -31.867 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -340.048433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.048433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.048433 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -96.576 Base-Backbone interact. energy: -1.260 local terms energy: -112.596193 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -326.006002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.006002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.006002 (E_RNA) where: Base-Base interactions energy: -219.047 where: short stacking energy: -87.561 Base-Backbone interact. energy: -0.205 local terms energy: -106.754075 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -218.942592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.942592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.942592 (E_RNA) where: Base-Base interactions energy: -135.991 where: short stacking energy: -61.249 Base-Backbone interact. energy: -0.685 local terms energy: -82.266155 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -243.988728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.988728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.988728 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -69.371 Base-Backbone interact. energy: -0.300 local terms energy: -73.886551 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -7.758 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -120.763568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.763568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.763568 (E_RNA) where: Base-Base interactions energy: -50.620 where: short stacking energy: -34.504 Base-Backbone interact. energy: 0.500 local terms energy: -70.643495 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: 0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -384.702233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702233 (E_RNA) where: Base-Base interactions energy: -267.728 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.317 local terms energy: -116.657534 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -370.702276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.702276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.702276 (E_RNA) where: Base-Base interactions energy: -257.102 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.011 local terms energy: -113.589373 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -369.632900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.632900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.632900 (E_RNA) where: Base-Base interactions energy: -259.999 where: short stacking energy: -105.886 Base-Backbone interact. energy: -1.053 local terms energy: -108.581148 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -358.220173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.220173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.220173 (E_RNA) where: Base-Base interactions energy: -247.484 where: short stacking energy: -103.111 Base-Backbone interact. energy: -0.207 local terms energy: -110.528974 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -356.681975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.681975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.681975 (E_RNA) where: Base-Base interactions energy: -248.005 where: short stacking energy: -96.220 Base-Backbone interact. energy: -0.450 local terms energy: -108.227055 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -326.810511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.810511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.810511 (E_RNA) where: Base-Base interactions energy: -221.795 where: short stacking energy: -90.840 Base-Backbone interact. energy: -0.539 local terms energy: -104.476274 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -341.386101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.386101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.386101 (E_RNA) where: Base-Base interactions energy: -242.438 where: short stacking energy: -100.677 Base-Backbone interact. energy: 0.093 local terms energy: -99.040408 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -25.770 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -259.081232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.081232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.081232 (E_RNA) where: Base-Base interactions energy: -157.992 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.341 local terms energy: -100.748505 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -221.382772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.382772 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.096 local terms energy: -74.521505 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -10.741 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -104.436801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.436801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.436801 (E_RNA) where: Base-Base interactions energy: -30.423 where: short stacking energy: -32.523 Base-Backbone interact. energy: -0.370 local terms energy: -73.643398 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -377.337582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.337582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.337582 (E_RNA) where: Base-Base interactions energy: -253.816 where: short stacking energy: -105.894 Base-Backbone interact. energy: -0.624 local terms energy: -122.896831 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -34.532 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: 450 Temperature: 0.950000 Total energy: -377.876670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.876670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.876670 (E_RNA) where: Base-Base interactions energy: -256.370 where: short stacking energy: -107.664 Base-Backbone interact. energy: -0.080 local terms energy: -121.426090 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -364.955508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.955508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.955508 (E_RNA) where: Base-Base interactions energy: -244.098 where: short stacking energy: -112.086 Base-Backbone interact. energy: -0.158 local terms energy: -120.700156 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -368.445624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.445624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.445624 (E_RNA) where: Base-Base interactions energy: -251.689 where: short stacking energy: -107.710 Base-Backbone interact. energy: -0.039 local terms energy: -116.717446 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -340.329029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.329029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.329029 (E_RNA) where: Base-Base interactions energy: -236.086 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.575 local terms energy: -103.668739 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -347.375171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.375171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.375171 (E_RNA) where: Base-Base interactions energy: -237.893 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.023 local terms energy: -109.458731 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -337.934069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.934069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.934069 (E_RNA) where: Base-Base interactions energy: -235.468 where: short stacking energy: -105.275 Base-Backbone interact. energy: -0.006 local terms energy: -102.459479 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -245.194795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.194795 (E_RNA) where: Base-Base interactions energy: -156.621 where: short stacking energy: -73.523 Base-Backbone interact. energy: -0.227 local terms energy: -88.347053 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -264.848549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.848549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.848549 (E_RNA) where: Base-Base interactions energy: -187.376 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.127 local terms energy: -77.345877 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -114.020213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.020213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.020213 (E_RNA) where: Base-Base interactions energy: -47.732 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.346 local terms energy: -65.942259 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -381.634974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.634974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.634974 (E_RNA) where: Base-Base interactions energy: -261.173 where: short stacking energy: -105.412 Base-Backbone interact. energy: 0.310 local terms energy: -120.771479 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -35.352 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -370.060689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.060689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.060689 (E_RNA) where: Base-Base interactions energy: -257.307 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.686 local terms energy: -112.067503 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -376.314330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.314330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.314330 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.055 local terms energy: -117.188993 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -345.185164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.185164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.185164 (E_RNA) where: Base-Base interactions energy: -248.092 where: short stacking energy: -99.679 Base-Backbone interact. energy: -0.297 local terms energy: -96.796114 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -365.073193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.073193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.073193 (E_RNA) where: Base-Base interactions energy: -253.484 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.040 local terms energy: -111.548989 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -341.014657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.014657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.014657 (E_RNA) where: Base-Base interactions energy: -236.009 where: short stacking energy: -94.373 Base-Backbone interact. energy: -0.119 local terms energy: -104.886328 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -329.285109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.285109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.285109 (E_RNA) where: Base-Base interactions energy: -232.980 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.672 local terms energy: -95.632292 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -262.103240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.103240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.103240 (E_RNA) where: Base-Base interactions energy: -169.998 where: short stacking energy: -75.508 Base-Backbone interact. energy: -0.893 local terms energy: -91.212201 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -255.511080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.511080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.511080 (E_RNA) where: Base-Base interactions energy: -159.857 where: short stacking energy: -76.612 Base-Backbone interact. energy: -0.161 local terms energy: -95.493965 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -18.091 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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -108.689638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.689638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.689638 (E_RNA) where: Base-Base interactions energy: -46.102 where: short stacking energy: -37.340 Base-Backbone interact. energy: 0.261 local terms energy: -62.848370 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -9.481 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -378.412492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.412492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.412492 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.198 local terms energy: -111.024523 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -370.219005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.219005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.219005 (E_RNA) where: Base-Base interactions energy: -253.816 where: short stacking energy: -104.275 Base-Backbone interact. energy: -0.002 local terms energy: -116.400413 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -361.167028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.167028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.167028 (E_RNA) where: Base-Base interactions energy: -250.038 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.696 local terms energy: -110.432928 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -358.462115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.462115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.462115 (E_RNA) where: Base-Base interactions energy: -259.510 where: short stacking energy: -107.811 Base-Backbone interact. energy: -0.633 local terms energy: -98.319272 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -10.337 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: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -347.850794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.850794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.850794 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -95.503 Base-Backbone interact. energy: -1.284 local terms energy: -110.283360 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -338.617649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.617649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.617649 (E_RNA) where: Base-Base interactions energy: -238.699 where: short stacking energy: -90.592 Base-Backbone interact. energy: -1.325 local terms energy: -98.593824 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -334.700698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.700698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.700698 (E_RNA) where: Base-Base interactions energy: -239.007 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.678 local terms energy: -95.015357 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -23.509 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: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -260.896518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.896518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.896518 (E_RNA) where: Base-Base interactions energy: -172.733 where: short stacking energy: -82.235 Base-Backbone interact. energy: -0.111 local terms energy: -88.051836 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -226.381684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.381684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.381684 (E_RNA) where: Base-Base interactions energy: -146.417 where: short stacking energy: -65.443 Base-Backbone interact. energy: 0.144 local terms energy: -80.108983 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -12.406 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: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -137.910962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.910962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.910962 (E_RNA) where: Base-Base interactions energy: -59.552 where: short stacking energy: -54.947 Base-Backbone interact. energy: -0.145 local terms energy: -78.213501 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -379.772038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.772038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.772038 (E_RNA) where: Base-Base interactions energy: -261.715 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.047 local terms energy: -118.010882 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -374.126986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.126986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.126986 (E_RNA) where: Base-Base interactions energy: -252.332 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.150 local terms energy: -121.645097 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -360.374401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.374401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.374401 (E_RNA) where: Base-Base interactions energy: -245.601 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.319 local terms energy: -114.454385 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -30.894 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -358.660905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.660905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.660905 (E_RNA) where: Base-Base interactions energy: -244.067 where: short stacking energy: -104.825 Base-Backbone interact. energy: -0.001 local terms energy: -114.593332 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -357.511069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.511069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.511069 (E_RNA) where: Base-Base interactions energy: -242.622 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.013 local terms energy: -114.876322 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -346.200362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.200362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.200362 (E_RNA) where: Base-Base interactions energy: -238.694 where: short stacking energy: -102.464 Base-Backbone interact. energy: 0.641 local terms energy: -108.147849 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -26.223 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -324.778891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.778891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.778891 (E_RNA) where: Base-Base interactions energy: -227.339 where: short stacking energy: -85.819 Base-Backbone interact. energy: 0.061 local terms energy: -97.500775 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -25.858 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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -266.668086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.668086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.668086 (E_RNA) where: Base-Base interactions energy: -176.784 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.521 local terms energy: -89.362585 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -10.498 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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -226.259512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.259512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.259512 (E_RNA) where: Base-Base interactions energy: -152.245 where: short stacking energy: -57.661 Base-Backbone interact. energy: -0.226 local terms energy: -73.789226 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -11.106 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: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -114.545898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.545898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.545898 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -38.131 Base-Backbone interact. energy: -1.405 local terms energy: -73.092577 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -5.535 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: 454 Temperature: 0.900000 Total energy: -388.606183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.606183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.606183 (E_RNA) where: Base-Base interactions energy: -271.004 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.580 local terms energy: -117.022753 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -374.428497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.428497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.428497 (E_RNA) where: Base-Base interactions energy: -260.697 where: short stacking energy: -117.649 Base-Backbone interact. energy: -0.000 local terms energy: -113.731524 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -361.597540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.597540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.597540 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.009 local terms energy: -109.638763 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -345.299220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.299220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.299220 (E_RNA) where: Base-Base interactions energy: -242.999 where: short stacking energy: -97.441 Base-Backbone interact. energy: -0.015 local terms energy: -102.285365 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -335.179917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.179917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.179917 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.642 local terms energy: -106.701168 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -13.463 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -351.118156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.118156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.118156 (E_RNA) where: Base-Base interactions energy: -248.547 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.561 local terms energy: -102.009833 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -334.309544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.309544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.309544 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.766 local terms energy: -104.234386 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -28.651 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: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -312.984079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.984079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.984079 (E_RNA) where: Base-Base interactions energy: -214.957 where: short stacking energy: -85.143 Base-Backbone interact. energy: -0.127 local terms energy: -97.899508 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -13.337 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: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -215.793998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.793998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.793998 (E_RNA) where: Base-Base interactions energy: -131.827 where: short stacking energy: -66.778 Base-Backbone interact. energy: 0.786 local terms energy: -84.752546 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -115.694661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.694661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.694661 (E_RNA) where: Base-Base interactions energy: -46.987 where: short stacking energy: -32.387 Base-Backbone interact. energy: 0.042 local terms energy: -68.750180 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -393.980410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.980410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.980410 (E_RNA) where: Base-Base interactions energy: -266.026 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.056 local terms energy: -127.898130 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -375.460296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.460296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.460296 (E_RNA) where: Base-Base interactions energy: -254.642 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.022 local terms energy: -120.796603 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -373.192969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.192969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.192969 (E_RNA) where: Base-Base interactions energy: -259.252 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.622 local terms energy: -113.318983 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -33.238 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -349.199973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.199973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.199973 (E_RNA) where: Base-Base interactions energy: -241.895 where: short stacking energy: -93.736 Base-Backbone interact. energy: -1.251 local terms energy: -106.053869 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -14.798 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -348.769582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769582 (E_RNA) where: Base-Base interactions energy: -244.574 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.063 local terms energy: -104.132855 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -16.487 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: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -357.041618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.041618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.041618 (E_RNA) where: Base-Base interactions energy: -249.284 where: short stacking energy: -109.792 Base-Backbone interact. energy: 0.044 local terms energy: -107.801294 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -33.570 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: 455 Temperature: 1.200000 Total energy: -335.077867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.077867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.077867 (E_RNA) where: Base-Base interactions energy: -237.511 where: short stacking energy: -101.656 Base-Backbone interact. energy: -0.643 local terms energy: -96.924398 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -335.370054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.370054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.370054 (E_RNA) where: Base-Base interactions energy: -219.420 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.367 local terms energy: -115.582810 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -190.728922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.728922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.728922 (E_RNA) where: Base-Base interactions energy: -112.088 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.155 local terms energy: -78.486042 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -0.914 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -111.859962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.859962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.859962 (E_RNA) where: Base-Base interactions energy: -49.035 where: short stacking energy: -43.732 Base-Backbone interact. energy: 0.650 local terms energy: -63.474783 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -4.792 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -387.642696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.642696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.642696 (E_RNA) where: Base-Base interactions energy: -265.359 where: short stacking energy: -112.931 Base-Backbone interact. energy: -0.002 local terms energy: -122.282182 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -385.475421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.475421 (E_RNA) where: Base-Base interactions energy: -257.340 where: short stacking energy: -114.243 Base-Backbone interact. energy: -0.732 local terms energy: -127.404176 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -376.702221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.702221 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -118.523 Base-Backbone interact. energy: -0.021 local terms energy: -113.362826 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -361.088719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.088719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.088719 (E_RNA) where: Base-Base interactions energy: -244.863 where: short stacking energy: -104.184 Base-Backbone interact. energy: -0.423 local terms energy: -115.802374 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -356.672246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.672246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.672246 (E_RNA) where: Base-Base interactions energy: -246.898 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.606 local terms energy: -109.168144 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -12.753 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -352.994005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.994005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.994005 (E_RNA) where: Base-Base interactions energy: -235.401 where: short stacking energy: -100.060 Base-Backbone interact. energy: -0.005 local terms energy: -117.587728 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -33.003 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: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -335.593487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.593487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.593487 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -99.423 Base-Backbone interact. energy: -0.486 local terms energy: -102.755992 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -321.176015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.176015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.176015 (E_RNA) where: Base-Base interactions energy: -222.179 where: short stacking energy: -84.789 Base-Backbone interact. energy: -0.446 local terms energy: -98.550836 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -173.234962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.234962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.234962 (E_RNA) where: Base-Base interactions energy: -110.756 where: short stacking energy: -54.322 Base-Backbone interact. energy: 0.879 local terms energy: -63.358283 where: bonds (distance) C4'-P energy: -8.510 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -106.838371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.838371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.838371 (E_RNA) where: Base-Base interactions energy: -41.717 where: short stacking energy: -41.717 Base-Backbone interact. energy: 0.601 local terms energy: -65.722926 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -384.500814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.500814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.500814 (E_RNA) where: Base-Base interactions energy: -264.548 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.048 local terms energy: -119.904054 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -382.674608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.674608 (E_RNA) where: Base-Base interactions energy: -267.521 where: short stacking energy: -117.429 Base-Backbone interact. energy: 0.010 local terms energy: -115.162913 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -34.142 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -372.421007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.421007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.421007 (E_RNA) where: Base-Base interactions energy: -253.302 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.749 local terms energy: -118.369863 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -35.782 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: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -364.221139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.221139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.221139 (E_RNA) where: Base-Base interactions energy: -246.264 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.306 local terms energy: -117.651581 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -33.146 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -360.106391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.106391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.106391 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -103.322 Base-Backbone interact. energy: -0.006 local terms energy: -113.221064 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -340.246940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.246940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246940 (E_RNA) where: Base-Base interactions energy: -235.009 where: short stacking energy: -86.539 Base-Backbone interact. energy: -0.279 local terms energy: -104.958733 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -327.328315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.328315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.328315 (E_RNA) where: Base-Base interactions energy: -224.836 where: short stacking energy: -86.702 Base-Backbone interact. energy: -0.128 local terms energy: -102.364251 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -28.581 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: 457 Temperature: 1.250000 Total energy: -312.343275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.343275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.343275 (E_RNA) where: Base-Base interactions energy: -219.512 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.063 local terms energy: -92.768364 where: bonds (distance) C4'-P energy: -9.819 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -15.667 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -206.489448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.489448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.489448 (E_RNA) where: Base-Base interactions energy: -141.636 where: short stacking energy: -72.569 Base-Backbone interact. energy: 0.923 local terms energy: -65.776629 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -109.498537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.498537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.498537 (E_RNA) where: Base-Base interactions energy: -41.596 where: short stacking energy: -33.469 Base-Backbone interact. energy: 3.445 local terms energy: -71.347887 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -386.341730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.341730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.341730 (E_RNA) where: Base-Base interactions energy: -267.575 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.066 local terms energy: -118.699920 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -383.880944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.880944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.880944 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -114.074 Base-Backbone interact. energy: -0.000 local terms energy: -125.138348 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -367.875892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.875892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.875892 (E_RNA) where: Base-Base interactions energy: -267.689 where: short stacking energy: -114.828 Base-Backbone interact. energy: -0.431 local terms energy: -99.756366 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -364.746370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.746370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.746370 (E_RNA) where: Base-Base interactions energy: -250.246 where: short stacking energy: -114.629 Base-Backbone interact. energy: -0.128 local terms energy: -114.372192 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -353.704498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.704498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.704498 (E_RNA) where: Base-Base interactions energy: -242.850 where: short stacking energy: -109.853 Base-Backbone interact. energy: -0.803 local terms energy: -110.051335 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -345.372714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.372714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.372714 (E_RNA) where: Base-Base interactions energy: -237.067 where: short stacking energy: -104.223 Base-Backbone interact. energy: -0.296 local terms energy: -108.010440 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -315.345636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.345636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.345636 (E_RNA) where: Base-Base interactions energy: -215.826 where: short stacking energy: -78.748 Base-Backbone interact. energy: -1.295 local terms energy: -98.224923 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -344.159943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.159943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.159943 (E_RNA) where: Base-Base interactions energy: -227.619 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.250 local terms energy: -116.291054 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -201.737546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.737546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.737546 (E_RNA) where: Base-Base interactions energy: -126.772 where: short stacking energy: -62.527 Base-Backbone interact. energy: -0.606 local terms energy: -74.359743 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -10.214 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: 458 Temperature: 1.350000 Total energy: -111.488952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.488952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.488952 (E_RNA) where: Base-Base interactions energy: -43.787 where: short stacking energy: -37.381 Base-Backbone interact. energy: 0.739 local terms energy: -68.441550 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -395.223444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.223444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.223444 (E_RNA) where: Base-Base interactions energy: -278.829 where: short stacking energy: -121.298 Base-Backbone interact. energy: 0.394 local terms energy: -116.788961 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -376.863168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.863168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.863168 (E_RNA) where: Base-Base interactions energy: -259.075 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.106 local terms energy: -117.682103 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -377.708937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.708937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.708937 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.576 local terms energy: -113.223530 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -370.266064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.266064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.266064 (E_RNA) where: Base-Base interactions energy: -257.634 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.003 local terms energy: -112.628942 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -355.267294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.267294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.267294 (E_RNA) where: Base-Base interactions energy: -247.622 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.005 local terms energy: -107.640354 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -355.607502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.607502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.607502 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -102.765 Base-Backbone interact. energy: 0.416 local terms energy: -110.573396 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -347.312714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.312714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.312714 (E_RNA) where: Base-Base interactions energy: -242.697 where: short stacking energy: -107.451 Base-Backbone interact. energy: 1.516 local terms energy: -106.131235 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -322.473771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.473771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.473771 (E_RNA) where: Base-Base interactions energy: -220.376 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.728 local terms energy: -101.370165 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -229.873751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.873751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.873751 (E_RNA) where: Base-Base interactions energy: -143.850 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.999 local terms energy: -85.024599 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -106.673077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.673077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.673077 (E_RNA) where: Base-Base interactions energy: -38.966 where: short stacking energy: -34.664 Base-Backbone interact. energy: -0.181 local terms energy: -67.525873 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -3.186 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -387.271627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.271627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.271627 (E_RNA) where: Base-Base interactions energy: -261.244 where: short stacking energy: -113.916 Base-Backbone interact. energy: -0.011 local terms energy: -126.016269 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -34.823 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -372.808529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.808529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.808529 (E_RNA) where: Base-Base interactions energy: -259.851 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.024 local terms energy: -112.933698 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -366.622439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.622439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.622439 (E_RNA) where: Base-Base interactions energy: -259.444 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.602 local terms energy: -106.576833 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -32.972 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: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -361.737740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.737740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737740 (E_RNA) where: Base-Base interactions energy: -250.261 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.011 local terms energy: -111.465861 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -362.054316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.054316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.054316 (E_RNA) where: Base-Base interactions energy: -251.859 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.003 local terms energy: -110.192352 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -347.768028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.768028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.768028 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -97.032 Base-Backbone interact. energy: -1.038 local terms energy: -105.418215 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -331.565876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.565876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.565876 (E_RNA) where: Base-Base interactions energy: -241.097 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.318 local terms energy: -90.150661 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -303.357855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.357855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.357855 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -80.171 Base-Backbone interact. energy: -0.161 local terms energy: -75.872257 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -223.276916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.276916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.276916 (E_RNA) where: Base-Base interactions energy: -141.122 where: short stacking energy: -62.398 Base-Backbone interact. energy: -0.181 local terms energy: -81.974136 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -112.537046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.537046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.537046 (E_RNA) where: Base-Base interactions energy: -41.272 where: short stacking energy: -37.266 Base-Backbone interact. energy: 0.304 local terms energy: -71.568925 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -2.667 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: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -384.936413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.936413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.936413 (E_RNA) where: Base-Base interactions energy: -256.919 where: short stacking energy: -111.438 Base-Backbone interact. energy: -0.249 local terms energy: -127.768423 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -36.753 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -375.751073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.751073 (E_RNA) where: Base-Base interactions energy: -264.967 where: short stacking energy: -113.606 Base-Backbone interact. energy: -0.308 local terms energy: -110.475453 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -377.977780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.977780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.977780 (E_RNA) where: Base-Base interactions energy: -261.949 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.222 local terms energy: -115.806681 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -364.512425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.512425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.512425 (E_RNA) where: Base-Base interactions energy: -267.049 where: short stacking energy: -111.585 Base-Backbone interact. energy: -0.002 local terms energy: -97.461250 where: bonds (distance) C4'-P energy: -7.404 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -351.642618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.642618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.642618 (E_RNA) where: Base-Base interactions energy: -238.433 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.436 local terms energy: -112.774255 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -29.173 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: 461 Temperature: 1.150000 Total energy: -318.042096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.042096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.042096 (E_RNA) where: Base-Base interactions energy: -220.021 where: short stacking energy: -95.447 Base-Backbone interact. energy: 1.051 local terms energy: -99.072388 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.980 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -325.461808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.461808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.461808 (E_RNA) where: Base-Base interactions energy: -219.371 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.067 local terms energy: -106.023350 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -14.762 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: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -324.803539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.803539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.803539 (E_RNA) where: Base-Base interactions energy: -222.798 where: short stacking energy: -95.504 Base-Backbone interact. energy: -0.001 local terms energy: -102.004225 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -225.505217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.505217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.505217 (E_RNA) where: Base-Base interactions energy: -133.499 where: short stacking energy: -60.985 Base-Backbone interact. energy: -0.633 local terms energy: -91.373833 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -12.631 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -109.968238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.968238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.968238 (E_RNA) where: Base-Base interactions energy: -56.686 where: short stacking energy: -37.826 Base-Backbone interact. energy: -1.755 local terms energy: -51.526983 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -6.814 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: 2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -384.864599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.864599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.864599 (E_RNA) where: Base-Base interactions energy: -267.847 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.578 local terms energy: -116.439107 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -369.162761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.162761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.162761 (E_RNA) where: Base-Base interactions energy: -253.837 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.739 local terms energy: -114.586924 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -372.117510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.117510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.117510 (E_RNA) where: Base-Base interactions energy: -261.038 where: short stacking energy: -108.726 Base-Backbone interact. energy: -0.390 local terms energy: -110.689708 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -367.105542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.105542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.105542 (E_RNA) where: Base-Base interactions energy: -253.153 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.650 local terms energy: -113.302420 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -360.196190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.196190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.196190 (E_RNA) where: Base-Base interactions energy: -257.218 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.047 local terms energy: -102.930461 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -34.565 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -317.160302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.160302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.160302 (E_RNA) where: Base-Base interactions energy: -221.382 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.000 local terms energy: -95.778106 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -14.918 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -336.751935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.751935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.751935 (E_RNA) where: Base-Base interactions energy: -235.713 where: short stacking energy: -102.506 Base-Backbone interact. energy: -1.244 local terms energy: -99.794371 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -17.793 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: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -324.914254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.914254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914254 (E_RNA) where: Base-Base interactions energy: -229.513 where: short stacking energy: -94.296 Base-Backbone interact. energy: -0.569 local terms energy: -94.831989 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -15.129 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -229.207894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.207894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.207894 (E_RNA) where: Base-Base interactions energy: -151.049 where: short stacking energy: -67.979 Base-Backbone interact. energy: -0.495 local terms energy: -77.664221 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -3.960 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -116.336463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.336463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.336463 (E_RNA) where: Base-Base interactions energy: -55.371 where: short stacking energy: -48.859 Base-Backbone interact. energy: -0.338 local terms energy: -60.627699 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -2.112 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -381.275151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.275151 (E_RNA) where: Base-Base interactions energy: -264.476 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.713 local terms energy: -116.086273 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -384.090040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.090040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.090040 (E_RNA) where: Base-Base interactions energy: -268.019 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.255 local terms energy: -115.815865 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -35.024 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: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -360.256911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.256911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.256911 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -112.253 Base-Backbone interact. energy: -0.172 local terms energy: -113.593434 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -360.407712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.407712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.407712 (E_RNA) where: Base-Base interactions energy: -254.831 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.707 local terms energy: -104.870081 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -359.428518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.428518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.428518 (E_RNA) where: Base-Base interactions energy: -255.766 where: short stacking energy: -113.157 Base-Backbone interact. energy: 0.618 local terms energy: -104.280631 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -334.452823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.452823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.452823 (E_RNA) where: Base-Base interactions energy: -245.369 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.279 local terms energy: -88.804153 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -349.628752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.628752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.628752 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -101.844 Base-Backbone interact. energy: -0.042 local terms energy: -113.247841 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -337.592479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.592479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.592479 (E_RNA) where: Base-Base interactions energy: -233.144 where: short stacking energy: -94.761 Base-Backbone interact. energy: -0.794 local terms energy: -103.654727 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -32.120 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: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -213.481663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.481663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.481663 (E_RNA) where: Base-Base interactions energy: -133.989 where: short stacking energy: -63.913 Base-Backbone interact. energy: 0.981 local terms energy: -80.473221 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -133.748237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.748237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.748237 (E_RNA) where: Base-Base interactions energy: -57.759 where: short stacking energy: -47.230 Base-Backbone interact. energy: -0.190 local terms energy: -75.798924 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -394.038881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.038881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.038881 (E_RNA) where: Base-Base interactions energy: -269.715 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.222 local terms energy: -124.102258 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -385.502324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.502324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.502324 (E_RNA) where: Base-Base interactions energy: -262.986 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.608 local terms energy: -121.907904 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -369.458342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.458342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.458342 (E_RNA) where: Base-Base interactions energy: -256.648 where: short stacking energy: -107.240 Base-Backbone interact. energy: -0.161 local terms energy: -112.649265 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -365.418127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.418127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.418127 (E_RNA) where: Base-Base interactions energy: -259.666 where: short stacking energy: -109.596 Base-Backbone interact. energy: -0.826 local terms energy: -104.925783 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -32.757 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -358.779389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.779389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.779389 (E_RNA) where: Base-Base interactions energy: -246.203 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.434 local terms energy: -112.141801 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -347.914469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.914469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.914469 (E_RNA) where: Base-Base interactions energy: -246.537 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.567 local terms energy: -100.810407 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -326.191545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.191545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.191545 (E_RNA) where: Base-Base interactions energy: -234.515 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.033 local terms energy: -91.644332 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -31.480 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -352.765884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.765884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.765884 (E_RNA) where: Base-Base interactions energy: -248.926 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.133 local terms energy: -103.706861 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -127.899700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.899700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.899700 (E_RNA) where: Base-Base interactions energy: -58.139 where: short stacking energy: -33.056 Base-Backbone interact. energy: -0.358 local terms energy: -69.403100 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -207.310012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.310012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.310012 (E_RNA) where: Base-Base interactions energy: -122.044 where: short stacking energy: -57.216 Base-Backbone interact. energy: 1.253 local terms energy: -86.518773 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -384.765466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.765466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.765466 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.007 local terms energy: -121.235301 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -381.636633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.636633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.636633 (E_RNA) where: Base-Base interactions energy: -265.752 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.324 local terms energy: -115.560285 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -384.631553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.631553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.631553 (E_RNA) where: Base-Base interactions energy: -267.983 where: short stacking energy: -117.906 Base-Backbone interact. energy: -0.555 local terms energy: -116.093078 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -355.644784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.644784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.644784 (E_RNA) where: Base-Base interactions energy: -247.222 where: short stacking energy: -110.873 Base-Backbone interact. energy: -0.265 local terms energy: -108.157720 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -358.076550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.076550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.076550 (E_RNA) where: Base-Base interactions energy: -252.051 where: short stacking energy: -97.152 Base-Backbone interact. energy: -0.584 local terms energy: -105.442207 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -33.151 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: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -330.419275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.419275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.419275 (E_RNA) where: Base-Base interactions energy: -227.353 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.135 local terms energy: -102.930901 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -23.245 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -339.471203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.471203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.471203 (E_RNA) where: Base-Base interactions energy: -235.793 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.160 local terms energy: -103.517754 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -349.890397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.890397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.890397 (E_RNA) where: Base-Base interactions energy: -247.827 where: short stacking energy: -101.837 Base-Backbone interact. energy: -0.086 local terms energy: -101.978154 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -121.109415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.109415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.109415 (E_RNA) where: Base-Base interactions energy: -53.015 where: short stacking energy: -52.378 Base-Backbone interact. energy: 0.582 local terms energy: -68.675853 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -4.634 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -207.824499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.824499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.824499 (E_RNA) where: Base-Base interactions energy: -133.036 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.285 local terms energy: -74.502983 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -390.883521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.883521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.883521 (E_RNA) where: Base-Base interactions energy: -267.646 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.126 local terms energy: -123.111832 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -386.001111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.001111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.001111 (E_RNA) where: Base-Base interactions energy: -268.746 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.002 local terms energy: -117.253155 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -360.267896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.267896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.267896 (E_RNA) where: Base-Base interactions energy: -244.012 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.102 local terms energy: -116.154234 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -367.605922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.605922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.605922 (E_RNA) where: Base-Base interactions energy: -252.136 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.001 local terms energy: -115.468584 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -351.819075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.819075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.819075 (E_RNA) where: Base-Base interactions energy: -242.284 where: short stacking energy: -101.181 Base-Backbone interact. energy: 0.642 local terms energy: -110.176819 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -350.941611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.941611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.941611 (E_RNA) where: Base-Base interactions energy: -239.498 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.530 local terms energy: -110.913702 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -33.223 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -335.803722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.803722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.803722 (E_RNA) where: Base-Base interactions energy: -230.087 where: short stacking energy: -96.847 Base-Backbone interact. energy: -0.067 local terms energy: -105.649571 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -325.987869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.987869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.987869 (E_RNA) where: Base-Base interactions energy: -239.372 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.940 local terms energy: -85.676059 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -204.796872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.796872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.796872 (E_RNA) where: Base-Base interactions energy: -127.899 where: short stacking energy: -55.526 Base-Backbone interact. energy: -0.527 local terms energy: -76.369947 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -5.193 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -122.536388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.536388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.536388 (E_RNA) where: Base-Base interactions energy: -54.641 where: short stacking energy: -38.761 Base-Backbone interact. energy: -0.194 local terms energy: -67.701420 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -375.933998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.933998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.933998 (E_RNA) where: Base-Base interactions energy: -258.635 where: short stacking energy: -113.962 Base-Backbone interact. energy: -1.488 local terms energy: -115.811222 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -30.214 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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -376.988462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.988462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.988462 (E_RNA) where: Base-Base interactions energy: -263.433 where: short stacking energy: -117.324 Base-Backbone interact. energy: -0.101 local terms energy: -113.454685 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -366.660744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.660744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.660744 (E_RNA) where: Base-Base interactions energy: -248.033 where: short stacking energy: -105.502 Base-Backbone interact. energy: -0.006 local terms energy: -118.621568 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -369.657195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.657195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.657195 (E_RNA) where: Base-Base interactions energy: -250.775 where: short stacking energy: -107.347 Base-Backbone interact. energy: -0.829 local terms energy: -118.053111 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -363.714813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.714813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.714813 (E_RNA) where: Base-Base interactions energy: -253.109 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.069 local terms energy: -110.537385 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -328.827403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.827403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.827403 (E_RNA) where: Base-Base interactions energy: -225.939 where: short stacking energy: -97.651 Base-Backbone interact. energy: -0.601 local terms energy: -102.288129 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -27.778 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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -320.872052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.872052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.872052 (E_RNA) where: Base-Base interactions energy: -215.821 where: short stacking energy: -92.756 Base-Backbone interact. energy: -0.203 local terms energy: -104.848233 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -232.563070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.563070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.563070 (E_RNA) where: Base-Base interactions energy: -147.296 where: short stacking energy: -63.867 Base-Backbone interact. energy: -1.302 local terms energy: -83.965602 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -13.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -309.497425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.497425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.497425 (E_RNA) where: Base-Base interactions energy: -212.573 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.759 local terms energy: -96.165302 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -110.123848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.123848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.123848 (E_RNA) where: Base-Base interactions energy: -49.214 where: short stacking energy: -34.568 Base-Backbone interact. energy: 2.867 local terms energy: -63.777581 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -380.675384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.675384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.675384 (E_RNA) where: Base-Base interactions energy: -264.385 where: short stacking energy: -108.921 Base-Backbone interact. energy: -0.283 local terms energy: -116.007393 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -380.735791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.735791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.735791 (E_RNA) where: Base-Base interactions energy: -262.384 where: short stacking energy: -115.674 Base-Backbone interact. energy: 2.169 local terms energy: -120.521397 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -376.213521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.213521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.213521 (E_RNA) where: Base-Base interactions energy: -259.728 where: short stacking energy: -109.332 Base-Backbone interact. energy: -1.147 local terms energy: -115.338414 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -30.961 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -370.154483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.154483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.154483 (E_RNA) where: Base-Base interactions energy: -259.581 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.486 local terms energy: -110.087971 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -33.354 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -343.823672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.823672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.823672 (E_RNA) where: Base-Base interactions energy: -236.486 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.603 local terms energy: -106.734489 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -351.260735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.260735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.260735 (E_RNA) where: Base-Base interactions energy: -235.093 where: short stacking energy: -96.504 Base-Backbone interact. energy: -0.160 local terms energy: -116.007701 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -334.255890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.255890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.255890 (E_RNA) where: Base-Base interactions energy: -232.564 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.248 local terms energy: -101.443619 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -223.316096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.316096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.316096 (E_RNA) where: Base-Base interactions energy: -145.564 where: short stacking energy: -55.158 Base-Backbone interact. energy: -0.981 local terms energy: -76.770943 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -250.509780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.509780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.509780 (E_RNA) where: Base-Base interactions energy: -161.691 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.415 local terms energy: -88.403830 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -10.747 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -104.991813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.991813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.991813 (E_RNA) where: Base-Base interactions energy: -36.178 where: short stacking energy: -36.178 Base-Backbone interact. energy: -0.326 local terms energy: -68.487599 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -9.996 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -386.892384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.892384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.892384 (E_RNA) where: Base-Base interactions energy: -267.708 where: short stacking energy: -117.501 Base-Backbone interact. energy: -0.000 local terms energy: -119.184060 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -382.636827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.636827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.636827 (E_RNA) where: Base-Base interactions energy: -267.201 where: short stacking energy: -117.763 Base-Backbone interact. energy: -0.000 local terms energy: -115.435767 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -373.164568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.164568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.164568 (E_RNA) where: Base-Base interactions energy: -248.541 where: short stacking energy: -110.459 Base-Backbone interact. energy: -0.019 local terms energy: -124.605328 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -354.884853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.884853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.884853 (E_RNA) where: Base-Base interactions energy: -240.019 where: short stacking energy: -92.832 Base-Backbone interact. energy: -1.235 local terms energy: -113.630984 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -18.896 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: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -329.288746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288746 (E_RNA) where: Base-Base interactions energy: -224.237 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.654 local terms energy: -104.397128 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -336.557041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.557041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.557041 (E_RNA) where: Base-Base interactions energy: -232.167 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.061 local terms energy: -104.329093 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -338.614809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.614809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.614809 (E_RNA) where: Base-Base interactions energy: -237.324 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.591 local terms energy: -100.699492 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -31.629 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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -230.456036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.456036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.456036 (E_RNA) where: Base-Base interactions energy: -153.657 where: short stacking energy: -64.415 Base-Backbone interact. energy: -0.740 local terms energy: -76.059206 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -242.582078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.582078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.582078 (E_RNA) where: Base-Base interactions energy: -165.136 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.004 local terms energy: -77.441615 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -123.086485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.086485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.086485 (E_RNA) where: Base-Base interactions energy: -53.801 where: short stacking energy: -33.648 Base-Backbone interact. energy: -0.431 local terms energy: -68.854620 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -9.174 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -385.473153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.473153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.473153 (E_RNA) where: Base-Base interactions energy: -275.295 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.001 local terms energy: -110.176976 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -368.330423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.330423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.330423 (E_RNA) where: Base-Base interactions energy: -254.852 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.039 local terms energy: -113.439645 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -372.448056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.448056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.448056 (E_RNA) where: Base-Base interactions energy: -252.344 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.051 local terms energy: -120.052818 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -360.305998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.305998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.305998 (E_RNA) where: Base-Base interactions energy: -247.387 where: short stacking energy: -106.238 Base-Backbone interact. energy: -0.003 local terms energy: -112.916143 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -30.743 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -365.242128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.242128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.242128 (E_RNA) where: Base-Base interactions energy: -255.772 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.001 local terms energy: -109.469298 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -324.474412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.474412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.474412 (E_RNA) where: Base-Base interactions energy: -211.899 where: short stacking energy: -90.462 Base-Backbone interact. energy: -0.270 local terms energy: -112.306231 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -336.345242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.345242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.345242 (E_RNA) where: Base-Base interactions energy: -239.510 where: short stacking energy: -90.883 Base-Backbone interact. energy: -0.066 local terms energy: -96.769170 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -231.652503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.652503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.652503 (E_RNA) where: Base-Base interactions energy: -158.870 where: short stacking energy: -79.461 Base-Backbone interact. energy: 0.045 local terms energy: -72.826884 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -232.024280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.024280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.024280 (E_RNA) where: Base-Base interactions energy: -149.563 where: short stacking energy: -62.970 Base-Backbone interact. energy: -0.116 local terms energy: -82.345513 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -108.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.797633 (E_RNA) where: Base-Base interactions energy: -41.442 where: short stacking energy: -22.456 Base-Backbone interact. energy: -0.205 local terms energy: -67.150435 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -398.227804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.227804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.227804 (E_RNA) where: Base-Base interactions energy: -273.790 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.563 local terms energy: -123.874946 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -35.975 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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -380.397941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.397941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.397941 (E_RNA) where: Base-Base interactions energy: -260.850 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.457 local terms energy: -119.091383 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -380.306418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.306418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.306418 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.217 local terms energy: -122.670311 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -34.044 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -365.175547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.175547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.175547 (E_RNA) where: Base-Base interactions energy: -247.079 where: short stacking energy: -104.375 Base-Backbone interact. energy: -0.046 local terms energy: -118.050489 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -355.618637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.618637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.618637 (E_RNA) where: Base-Base interactions energy: -245.296 where: short stacking energy: -100.172 Base-Backbone interact. energy: -0.876 local terms energy: -109.446392 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -354.037691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.037691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.037691 (E_RNA) where: Base-Base interactions energy: -255.594 where: short stacking energy: -107.551 Base-Backbone interact. energy: -0.672 local terms energy: -97.771631 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -31.146 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: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -295.934471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.934471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.934471 (E_RNA) where: Base-Base interactions energy: -207.635 where: short stacking energy: -82.610 Base-Backbone interact. energy: -0.131 local terms energy: -88.168644 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -249.439216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.439216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.439216 (E_RNA) where: Base-Base interactions energy: -167.563 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.263 local terms energy: -81.613884 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -225.381569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.381569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.381569 (E_RNA) where: Base-Base interactions energy: -156.382 where: short stacking energy: -68.694 Base-Backbone interact. energy: 0.796 local terms energy: -69.795811 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -108.742061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.742061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.742061 (E_RNA) where: Base-Base interactions energy: -35.304 where: short stacking energy: -30.611 Base-Backbone interact. energy: -0.339 local terms energy: -73.099115 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -389.471653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.471653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.471653 (E_RNA) where: Base-Base interactions energy: -267.728 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.717 local terms energy: -121.027209 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -367.220337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.220337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.220337 (E_RNA) where: Base-Base interactions energy: -250.841 where: short stacking energy: -100.286 Base-Backbone interact. energy: -1.758 local terms energy: -114.621779 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -16.740 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -365.499562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.499562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.499562 (E_RNA) where: Base-Base interactions energy: -250.403 where: short stacking energy: -102.714 Base-Backbone interact. energy: -0.645 local terms energy: -114.452160 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -372.175958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.175958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.175958 (E_RNA) where: Base-Base interactions energy: -252.025 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.159 local terms energy: -119.991691 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -361.602630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.602630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.602630 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -98.900 Base-Backbone interact. energy: -0.268 local terms energy: -114.205558 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -352.194362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.194362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.194362 (E_RNA) where: Base-Base interactions energy: -246.649 where: short stacking energy: -101.466 Base-Backbone interact. energy: 0.553 local terms energy: -106.097936 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -294.847938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.847938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.847938 (E_RNA) where: Base-Base interactions energy: -213.959 where: short stacking energy: -85.577 Base-Backbone interact. energy: 0.113 local terms energy: -81.001567 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -20.902 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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -251.399785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.399785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.399785 (E_RNA) where: Base-Base interactions energy: -163.346 where: short stacking energy: -72.719 Base-Backbone interact. energy: 0.879 local terms energy: -88.932170 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -209.829485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.829485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.829485 (E_RNA) where: Base-Base interactions energy: -138.315 where: short stacking energy: -74.295 Base-Backbone interact. energy: -0.589 local terms energy: -70.925679 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -110.522804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.522804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.522804 (E_RNA) where: Base-Base interactions energy: -55.625 where: short stacking energy: -40.013 Base-Backbone interact. energy: 0.077 local terms energy: -54.975183 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: 5.706 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: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -367.067991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.067991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.067991 (E_RNA) where: Base-Base interactions energy: -249.814 where: short stacking energy: -109.785 Base-Backbone interact. energy: -0.006 local terms energy: -117.248161 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -30.919 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -380.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.075318 (E_RNA) where: Base-Base interactions energy: -255.261 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.827 local terms energy: -123.986959 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -358.200713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.200713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.200713 (E_RNA) where: Base-Base interactions energy: -253.344 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.010 local terms energy: -104.847296 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -30.125 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -358.961379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.961379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.961379 (E_RNA) where: Base-Base interactions energy: -248.075 where: short stacking energy: -107.368 Base-Backbone interact. energy: -1.005 local terms energy: -109.880500 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -358.054059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.054059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.054059 (E_RNA) where: Base-Base interactions energy: -248.696 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.259 local terms energy: -109.098124 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -342.950255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.950255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.950255 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -89.957 Base-Backbone interact. energy: -0.311 local terms energy: -102.891333 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -345.927527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.927527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.927527 (E_RNA) where: Base-Base interactions energy: -246.300 where: short stacking energy: -96.055 Base-Backbone interact. energy: -0.013 local terms energy: -99.614363 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -253.458045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.458045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.458045 (E_RNA) where: Base-Base interactions energy: -159.348 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.107 local terms energy: -94.002836 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -17.180 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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -229.149980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.149980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.149980 (E_RNA) where: Base-Base interactions energy: -143.145 where: short stacking energy: -70.573 Base-Backbone interact. energy: -0.442 local terms energy: -85.562892 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -108.366804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.366804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.366804 (E_RNA) where: Base-Base interactions energy: -41.515 where: short stacking energy: -38.663 Base-Backbone interact. energy: 0.134 local terms energy: -66.985408 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: 0.834 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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -397.828946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.828946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.828946 (E_RNA) where: Base-Base interactions energy: -284.109 where: short stacking energy: -117.834 Base-Backbone interact. energy: -0.631 local terms energy: -113.089308 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -30.480 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -378.993853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.993853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.993853 (E_RNA) where: Base-Base interactions energy: -264.073 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.004 local terms energy: -114.916594 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -371.875939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.875939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.875939 (E_RNA) where: Base-Base interactions energy: -252.150 where: short stacking energy: -103.457 Base-Backbone interact. energy: -0.043 local terms energy: -119.682441 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -36.681 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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -355.821799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.821799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.821799 (E_RNA) where: Base-Base interactions energy: -255.016 where: short stacking energy: -101.814 Base-Backbone interact. energy: -0.276 local terms energy: -100.530678 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -356.699500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.699500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.699500 (E_RNA) where: Base-Base interactions energy: -249.241 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.736 local terms energy: -106.721953 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -333.741098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.741098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.741098 (E_RNA) where: Base-Base interactions energy: -232.398 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.392 local terms energy: -100.950488 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -331.335839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.335839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.335839 (E_RNA) where: Base-Base interactions energy: -222.528 where: short stacking energy: -94.971 Base-Backbone interact. energy: -1.170 local terms energy: -107.637848 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -25.924 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -255.588282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.588282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.588282 (E_RNA) where: Base-Base interactions energy: -159.807 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.332 local terms energy: -95.448719 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -222.950484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.950484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.950484 (E_RNA) where: Base-Base interactions energy: -149.285 where: short stacking energy: -81.182 Base-Backbone interact. energy: 0.046 local terms energy: -73.711390 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -120.517615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.517615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.517615 (E_RNA) where: Base-Base interactions energy: -56.204 where: short stacking energy: -41.258 Base-Backbone interact. energy: -0.376 local terms energy: -63.938035 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -388.256759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.256759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.256759 (E_RNA) where: Base-Base interactions energy: -267.080 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.957 local terms energy: -120.219032 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -375.630056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.630056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.630056 (E_RNA) where: Base-Base interactions energy: -263.413 where: short stacking energy: -110.663 Base-Backbone interact. energy: -0.477 local terms energy: -111.740099 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -35.748 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -383.205060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.205060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.205060 (E_RNA) where: Base-Base interactions energy: -261.930 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.090 local terms energy: -121.184856 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -34.256 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -353.719244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.719244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.719244 (E_RNA) where: Base-Base interactions energy: -250.936 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.065 local terms energy: -102.717942 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -17.508 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: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -361.475214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.475214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.475214 (E_RNA) where: Base-Base interactions energy: -251.884 where: short stacking energy: -111.170 Base-Backbone interact. energy: -0.006 local terms energy: -109.585306 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -364.729320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.729320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.729320 (E_RNA) where: Base-Base interactions energy: -267.442 where: short stacking energy: -114.622 Base-Backbone interact. energy: 0.354 local terms energy: -97.641495 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -30.353 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: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -330.631125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.631125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.631125 (E_RNA) where: Base-Base interactions energy: -222.767 where: short stacking energy: -88.874 Base-Backbone interact. energy: -0.198 local terms energy: -107.666090 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.880 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -257.083588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.083588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.083588 (E_RNA) where: Base-Base interactions energy: -163.828 where: short stacking energy: -64.486 Base-Backbone interact. energy: -0.281 local terms energy: -92.974549 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -243.456279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.456279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.456279 (E_RNA) where: Base-Base interactions energy: -154.147 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.787 local terms energy: -88.522633 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -101.297938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.297938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.297938 (E_RNA) where: Base-Base interactions energy: -36.454 where: short stacking energy: -19.339 Base-Backbone interact. energy: 0.508 local terms energy: -65.351997 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: 8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -381.612586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.612586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.612586 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.295 local terms energy: -121.396103 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -33.510 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: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -372.968096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.968096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.968096 (E_RNA) where: Base-Base interactions energy: -254.517 where: short stacking energy: -108.330 Base-Backbone interact. energy: -0.588 local terms energy: -117.863297 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -33.718 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -376.350885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.350885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.350885 (E_RNA) where: Base-Base interactions energy: -255.567 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.003 local terms energy: -120.780410 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -357.693223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.693223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.693223 (E_RNA) where: Base-Base interactions energy: -250.304 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.401 local terms energy: -106.988262 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -342.880903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.880903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.880903 (E_RNA) where: Base-Base interactions energy: -241.505 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.477 local terms energy: -100.899059 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -345.087746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.087746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.087746 (E_RNA) where: Base-Base interactions energy: -235.702 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.830 local terms energy: -108.555866 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -338.422887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.422887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.422887 (E_RNA) where: Base-Base interactions energy: -244.955 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.546 local terms energy: -92.921298 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -13.571 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -245.821205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.821205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.821205 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -77.924 Base-Backbone interact. energy: -0.049 local terms energy: -89.337598 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -233.873891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.873891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.873891 (E_RNA) where: Base-Base interactions energy: -152.866 where: short stacking energy: -70.292 Base-Backbone interact. energy: -0.138 local terms energy: -80.870555 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -116.169978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.169978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.169978 (E_RNA) where: Base-Base interactions energy: -55.398 where: short stacking energy: -40.669 Base-Backbone interact. energy: -1.116 local terms energy: -59.656246 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -7.912 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -395.120941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.120941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.120941 (E_RNA) where: Base-Base interactions energy: -271.422 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.057 local terms energy: -123.641621 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -382.420294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.420294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.420294 (E_RNA) where: Base-Base interactions energy: -262.528 where: short stacking energy: -114.075 Base-Backbone interact. energy: 1.244 local terms energy: -121.136486 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -370.557829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.557829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.557829 (E_RNA) where: Base-Base interactions energy: -269.470 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.002 local terms energy: -101.085118 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -379.116356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.116356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.116356 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -115.481 Base-Backbone interact. energy: -0.000 local terms energy: -118.909688 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -350.406573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.406573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.406573 (E_RNA) where: Base-Base interactions energy: -243.393 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.437 local terms energy: -106.576646 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -328.677672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.677672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.677672 (E_RNA) where: Base-Base interactions energy: -229.551 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.074 local terms energy: -99.052779 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -340.182042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.182042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.182042 (E_RNA) where: Base-Base interactions energy: -241.706 where: short stacking energy: -97.681 Base-Backbone interact. energy: -0.005 local terms energy: -98.470669 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -29.529 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: 477 Temperature: 1.250000 Total energy: -243.095246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.095246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.095246 (E_RNA) where: Base-Base interactions energy: -164.245 where: short stacking energy: -81.642 Base-Backbone interact. energy: -0.614 local terms energy: -78.235527 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -15.612 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: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -219.463112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.463112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.463112 (E_RNA) where: Base-Base interactions energy: -137.314 where: short stacking energy: -60.041 Base-Backbone interact. energy: -0.111 local terms energy: -82.038330 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -9.698 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -112.235284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.235284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.235284 (E_RNA) where: Base-Base interactions energy: -35.846 where: short stacking energy: -30.459 Base-Backbone interact. energy: -0.823 local terms energy: -75.566289 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -382.983054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.983054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.983054 (E_RNA) where: Base-Base interactions energy: -263.230 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.732 local terms energy: -119.021166 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -34.784 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -387.057754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.057754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.057754 (E_RNA) where: Base-Base interactions energy: -269.231 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.637 local terms energy: -117.189837 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -362.216819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.216819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.216819 (E_RNA) where: Base-Base interactions energy: -252.555 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.603 local terms energy: -109.058701 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -360.924079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.924079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.924079 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -103.434 Base-Backbone interact. energy: -0.159 local terms energy: -114.292596 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -348.033649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.033649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.033649 (E_RNA) where: Base-Base interactions energy: -241.439 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.156 local terms energy: -106.439344 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -343.734161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.734161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.734161 (E_RNA) where: Base-Base interactions energy: -231.278 where: short stacking energy: -100.231 Base-Backbone interact. energy: -0.014 local terms energy: -112.442383 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -33.711 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: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -337.074584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.074584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.074584 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.039 local terms energy: -101.277038 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -250.069892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.069892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.069892 (E_RNA) where: Base-Base interactions energy: -166.148 where: short stacking energy: -81.722 Base-Backbone interact. energy: -0.296 local terms energy: -83.625473 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -215.935888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.935888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.935888 (E_RNA) where: Base-Base interactions energy: -123.507 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.144 local terms energy: -92.285542 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -111.501023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.501023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.501023 (E_RNA) where: Base-Base interactions energy: -47.029 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.225 local terms energy: -64.247056 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -2.957 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: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -381.673447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.673447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.673447 (E_RNA) where: Base-Base interactions energy: -265.319 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.579 local terms energy: -115.774917 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -385.087510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.087510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.087510 (E_RNA) where: Base-Base interactions energy: -268.850 where: short stacking energy: -119.248 Base-Backbone interact. energy: 0.261 local terms energy: -116.498281 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -35.239 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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -368.373972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.373972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.373972 (E_RNA) where: Base-Base interactions energy: -249.360 where: short stacking energy: -107.455 Base-Backbone interact. energy: -1.137 local terms energy: -117.877198 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -354.207807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.207807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.207807 (E_RNA) where: Base-Base interactions energy: -247.008 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.838 local terms energy: -106.361005 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -353.345052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.345052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.345052 (E_RNA) where: Base-Base interactions energy: -240.660 where: short stacking energy: -104.892 Base-Backbone interact. energy: -1.082 local terms energy: -111.603516 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -30.978 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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -342.001957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.001957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.001957 (E_RNA) where: Base-Base interactions energy: -221.895 where: short stacking energy: -89.080 Base-Backbone interact. energy: -0.849 local terms energy: -119.258314 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -331.247552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.247552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.247552 (E_RNA) where: Base-Base interactions energy: -229.862 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.603 local terms energy: -100.783133 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -258.709130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.709130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.709130 (E_RNA) where: Base-Base interactions energy: -167.700 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.522 local terms energy: -90.487336 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -217.783567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.783567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.783567 (E_RNA) where: Base-Base interactions energy: -131.837 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.854 local terms energy: -85.092068 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -111.611893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.611893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.611893 (E_RNA) where: Base-Base interactions energy: -31.564 where: short stacking energy: -31.564 Base-Backbone interact. energy: -0.035 local terms energy: -80.012582 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -18.219 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: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -381.636718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.636718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.636718 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.258 local terms energy: -118.006788 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -370.844468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.844468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.844468 (E_RNA) where: Base-Base interactions energy: -246.134 where: short stacking energy: -105.951 Base-Backbone interact. energy: -0.444 local terms energy: -124.266208 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -360.933631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.933631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.933631 (E_RNA) where: Base-Base interactions energy: -250.251 where: short stacking energy: -98.267 Base-Backbone interact. energy: -0.013 local terms energy: -110.669433 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -363.302307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.302307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.302307 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -112.831 Base-Backbone interact. energy: -0.401 local terms energy: -109.808949 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -363.488942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488942 (E_RNA) where: Base-Base interactions energy: -248.700 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.007 local terms energy: -114.782081 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -334.363720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.363720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.363720 (E_RNA) where: Base-Base interactions energy: -233.492 where: short stacking energy: -87.863 Base-Backbone interact. energy: -0.052 local terms energy: -100.819700 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -324.273358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.273358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.273358 (E_RNA) where: Base-Base interactions energy: -233.202 where: short stacking energy: -91.529 Base-Backbone interact. energy: -0.078 local terms energy: -90.993277 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -25.914 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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -257.730048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.730048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.730048 (E_RNA) where: Base-Base interactions energy: -173.937 where: short stacking energy: -76.835 Base-Backbone interact. energy: -0.222 local terms energy: -83.571116 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -20.125 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -227.605552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.605552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.605552 (E_RNA) where: Base-Base interactions energy: -145.073 where: short stacking energy: -57.186 Base-Backbone interact. energy: 2.587 local terms energy: -85.119295 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -117.331074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.331074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.331074 (E_RNA) where: Base-Base interactions energy: -44.854 where: short stacking energy: -33.669 Base-Backbone interact. energy: -1.183 local terms energy: -71.293805 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -390.082377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.082377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.082377 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.560 local terms energy: -127.247004 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -360.142695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.142695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.142695 (E_RNA) where: Base-Base interactions energy: -237.982 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.245 local terms energy: -121.915262 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -30.904 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: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -365.367337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.367337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.367337 (E_RNA) where: Base-Base interactions energy: -254.216 where: short stacking energy: -104.861 Base-Backbone interact. energy: -0.050 local terms energy: -111.101138 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -366.728484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.728484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.728484 (E_RNA) where: Base-Base interactions energy: -247.552 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.499 local terms energy: -118.678098 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -359.373908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.373908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.373908 (E_RNA) where: Base-Base interactions energy: -245.065 where: short stacking energy: -112.104 Base-Backbone interact. energy: -0.432 local terms energy: -113.877055 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -337.826002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.826002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.826002 (E_RNA) where: Base-Base interactions energy: -232.420 where: short stacking energy: -95.857 Base-Backbone interact. energy: -0.505 local terms energy: -104.901190 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -28.630 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -339.563744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.563744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.563744 (E_RNA) where: Base-Base interactions energy: -233.000 where: short stacking energy: -91.216 Base-Backbone interact. energy: -0.035 local terms energy: -106.528478 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -230.969892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.969892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.969892 (E_RNA) where: Base-Base interactions energy: -142.181 where: short stacking energy: -65.427 Base-Backbone interact. energy: -0.193 local terms energy: -88.595402 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -12.800 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: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -201.272868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.272868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.272868 (E_RNA) where: Base-Base interactions energy: -125.371 where: short stacking energy: -60.199 Base-Backbone interact. energy: -0.150 local terms energy: -75.751185 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -13.122 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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -108.259259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.259259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.259259 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -35.021 Base-Backbone interact. energy: 0.176 local terms energy: -67.152651 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -5.992 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: 482 Temperature: 0.900000 Total energy: -372.387546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.387546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.387546 (E_RNA) where: Base-Base interactions energy: -247.963 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.556 local terms energy: -123.868337 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -378.674968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.674968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.674968 (E_RNA) where: Base-Base interactions energy: -260.405 where: short stacking energy: -115.285 Base-Backbone interact. energy: -0.001 local terms energy: -118.268993 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -363.492422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.492422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.492422 (E_RNA) where: Base-Base interactions energy: -257.561 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.042 local terms energy: -105.889187 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -352.574543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.574543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.574543 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -101.013 Base-Backbone interact. energy: -0.688 local terms energy: -103.382610 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -347.505615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.505615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.505615 (E_RNA) where: Base-Base interactions energy: -248.674 where: short stacking energy: -109.822 Base-Backbone interact. energy: -0.643 local terms energy: -98.187982 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -342.577685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.577685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.577685 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -95.581 Base-Backbone interact. energy: -0.031 local terms energy: -106.349995 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -337.892662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.892662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.892662 (E_RNA) where: Base-Base interactions energy: -226.341 where: short stacking energy: -97.750 Base-Backbone interact. energy: 0.776 local terms energy: -112.327846 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -253.906334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.906334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.906334 (E_RNA) where: Base-Base interactions energy: -165.456 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.280 local terms energy: -88.170451 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -229.882560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.882560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.882560 (E_RNA) where: Base-Base interactions energy: -148.698 where: short stacking energy: -71.796 Base-Backbone interact. energy: -0.747 local terms energy: -80.438008 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -15.425 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -120.726899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.726899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.726899 (E_RNA) where: Base-Base interactions energy: -50.196 where: short stacking energy: -46.958 Base-Backbone interact. energy: 0.680 local terms energy: -71.211344 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -374.675167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.675167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.675167 (E_RNA) where: Base-Base interactions energy: -260.673 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.018 local terms energy: -113.984893 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -371.625341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.625341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.625341 (E_RNA) where: Base-Base interactions energy: -249.983 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.099 local terms energy: -121.543581 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -377.242845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.242845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.242845 (E_RNA) where: Base-Base interactions energy: -264.400 where: short stacking energy: -115.767 Base-Backbone interact. energy: 1.027 local terms energy: -113.869030 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -361.282432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.282432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.282432 (E_RNA) where: Base-Base interactions energy: -259.129 where: short stacking energy: -106.645 Base-Backbone interact. energy: -0.041 local terms energy: -102.113102 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -343.214886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.214886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.214886 (E_RNA) where: Base-Base interactions energy: -239.320 where: short stacking energy: -111.803 Base-Backbone interact. energy: 0.303 local terms energy: -104.197382 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -353.943568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.943568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.943568 (E_RNA) where: Base-Base interactions energy: -244.930 where: short stacking energy: -106.789 Base-Backbone interact. energy: -0.256 local terms energy: -108.757915 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -342.745027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.745027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.745027 (E_RNA) where: Base-Base interactions energy: -232.889 where: short stacking energy: -93.276 Base-Backbone interact. energy: -1.265 local terms energy: -108.591037 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -245.139041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.139041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.139041 (E_RNA) where: Base-Base interactions energy: -166.314 where: short stacking energy: -79.310 Base-Backbone interact. energy: -0.163 local terms energy: -78.662386 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -208.036761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.036761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.036761 (E_RNA) where: Base-Base interactions energy: -135.017 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.913 local terms energy: -72.107182 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -13.774 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -105.959404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.959404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.959404 (E_RNA) where: Base-Base interactions energy: -43.826 where: short stacking energy: -29.210 Base-Backbone interact. energy: 0.559 local terms energy: -62.691726 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -383.311194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.311194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.311194 (E_RNA) where: Base-Base interactions energy: -265.480 where: short stacking energy: -112.611 Base-Backbone interact. energy: -0.032 local terms energy: -117.799328 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -33.945 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: 484 Temperature: 0.950000 Total energy: -380.771071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.771071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.771071 (E_RNA) where: Base-Base interactions energy: -264.811 where: short stacking energy: -114.277 Base-Backbone interact. energy: -0.120 local terms energy: -115.839687 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -31.226 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: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -381.856772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.856772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.856772 (E_RNA) where: Base-Base interactions energy: -260.627 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.625 local terms energy: -120.605006 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -359.386837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.386837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.386837 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.006 local terms energy: -106.358210 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -346.862458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.862458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.862458 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.029 local terms energy: -104.630007 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -15.248 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: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -338.736615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.736615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.736615 (E_RNA) where: Base-Base interactions energy: -237.657 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.339 local terms energy: -100.740099 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -330.608826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.608826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.608826 (E_RNA) where: Base-Base interactions energy: -239.246 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.695 local terms energy: -90.667834 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -14.734 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -250.449032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.449032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.449032 (E_RNA) where: Base-Base interactions energy: -166.036 where: short stacking energy: -69.666 Base-Backbone interact. energy: -0.435 local terms energy: -83.978246 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -14.649 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: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -232.065202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.065202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.065202 (E_RNA) where: Base-Base interactions energy: -155.999 where: short stacking energy: -69.387 Base-Backbone interact. energy: -0.616 local terms energy: -75.449827 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -12.714 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -118.984730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.984730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.984730 (E_RNA) where: Base-Base interactions energy: -43.708 where: short stacking energy: -43.355 Base-Backbone interact. energy: -0.086 local terms energy: -75.190969 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -381.898696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.898696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.898696 (E_RNA) where: Base-Base interactions energy: -264.032 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.439 local terms energy: -117.428052 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -387.200361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.200361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.200361 (E_RNA) where: Base-Base interactions energy: -271.339 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.428 local terms energy: -115.433098 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -355.157331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.157331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.157331 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.059 local terms energy: -110.728452 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -29.053 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -354.994634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.994634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.994634 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.237 local terms energy: -100.529852 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -15.663 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -354.537198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.537198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.537198 (E_RNA) where: Base-Base interactions energy: -240.771 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.006 local terms energy: -113.759906 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -343.402197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.402197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.402197 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.499 local terms energy: -108.269123 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -344.047532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.047532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.047532 (E_RNA) where: Base-Base interactions energy: -243.612 where: short stacking energy: -83.969 Base-Backbone interact. energy: -0.225 local terms energy: -100.210431 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -23.018 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: 485 Temperature: 1.250000 Total energy: -279.637220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.637220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.637220 (E_RNA) where: Base-Base interactions energy: -181.817 where: short stacking energy: -80.025 Base-Backbone interact. energy: 1.297 local terms energy: -99.117595 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -15.063 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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -221.327758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.327758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.327758 (E_RNA) where: Base-Base interactions energy: -134.318 where: short stacking energy: -58.257 Base-Backbone interact. energy: -0.101 local terms energy: -86.908638 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -15.518 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -109.588682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.588682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.588682 (E_RNA) where: Base-Base interactions energy: -39.209 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.777 local terms energy: -69.602292 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: 0.081 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -395.097029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.097029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.097029 (E_RNA) where: Base-Base interactions energy: -275.811 where: short stacking energy: -117.369 Base-Backbone interact. energy: -0.004 local terms energy: -119.282587 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -33.482 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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -380.934017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.934017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.934017 (E_RNA) where: Base-Base interactions energy: -263.473 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.218 local terms energy: -117.243512 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -374.331761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.331761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.331761 (E_RNA) where: Base-Base interactions energy: -262.647 where: short stacking energy: -104.853 Base-Backbone interact. energy: -0.313 local terms energy: -111.371372 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -30.506 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -358.514238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.514238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.514238 (E_RNA) where: Base-Base interactions energy: -255.901 where: short stacking energy: -103.174 Base-Backbone interact. energy: -1.514 local terms energy: -101.099638 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -347.732308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.732308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732308 (E_RNA) where: Base-Base interactions energy: -234.513 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.300 local terms energy: -112.920003 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -25.671 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: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -343.433995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.433995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.433995 (E_RNA) where: Base-Base interactions energy: -235.791 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.494 local terms energy: -107.148539 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -328.341029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.341029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.341029 (E_RNA) where: Base-Base interactions energy: -235.942 where: short stacking energy: -87.819 Base-Backbone interact. energy: -0.523 local terms energy: -91.875832 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -260.415708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.415708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.415708 (E_RNA) where: Base-Base interactions energy: -172.217 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.138 local terms energy: -88.061021 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -18.694 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: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -210.073974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.073974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.073974 (E_RNA) where: Base-Base interactions energy: -122.867 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.103 local terms energy: -87.104312 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -112.222052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.222052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.222052 (E_RNA) where: Base-Base interactions energy: -38.925 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.167 local terms energy: -73.129813 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -379.703130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.703130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.703130 (E_RNA) where: Base-Base interactions energy: -266.522 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.951 local terms energy: -112.230563 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -380.188453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.188453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.188453 (E_RNA) where: Base-Base interactions energy: -271.329 where: short stacking energy: -107.119 Base-Backbone interact. energy: 0.919 local terms energy: -109.777684 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -364.649657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.649657 (E_RNA) where: Base-Base interactions energy: -250.048 where: short stacking energy: -106.747 Base-Backbone interact. energy: 0.100 local terms energy: -114.701827 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -361.208769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.208769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.208769 (E_RNA) where: Base-Base interactions energy: -249.186 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.571 local terms energy: -111.451347 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -357.193407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.193407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.193407 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.018 local terms energy: -113.501230 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -321.557072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.557072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.557072 (E_RNA) where: Base-Base interactions energy: -228.250 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.640 local terms energy: -92.666417 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -25.014 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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -342.043805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.043805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.043805 (E_RNA) where: Base-Base interactions energy: -245.372 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.060 local terms energy: -96.612273 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -211.334194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.334194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.334194 (E_RNA) where: Base-Base interactions energy: -128.121 where: short stacking energy: -58.799 Base-Backbone interact. energy: -0.886 local terms energy: -82.328077 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -250.573853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.573853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.573853 (E_RNA) where: Base-Base interactions energy: -164.820 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.581 local terms energy: -85.172851 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -107.871362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.871362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.871362 (E_RNA) where: Base-Base interactions energy: -44.441 where: short stacking energy: -43.585 Base-Backbone interact. energy: -0.093 local terms energy: -63.337082 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -4.518 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: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -398.873913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.873913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.873913 (E_RNA) where: Base-Base interactions energy: -278.708 where: short stacking energy: -118.697 Base-Backbone interact. energy: -0.092 local terms energy: -120.074211 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -377.146823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.146823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.146823 (E_RNA) where: Base-Base interactions energy: -263.839 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.402 local terms energy: -112.905365 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -376.344947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.344947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.344947 (E_RNA) where: Base-Base interactions energy: -260.670 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.117 local terms energy: -115.557804 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -35.602 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: 488 Temperature: 1.050000 Total energy: -357.323407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.323407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.323407 (E_RNA) where: Base-Base interactions energy: -245.913 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.615 local terms energy: -110.795746 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -343.884205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.884205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.884205 (E_RNA) where: Base-Base interactions energy: -235.597 where: short stacking energy: -93.875 Base-Backbone interact. energy: -0.692 local terms energy: -107.595283 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -350.664769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.664769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.664769 (E_RNA) where: Base-Base interactions energy: -242.172 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.123 local terms energy: -108.369866 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -334.530006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.530006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.530006 (E_RNA) where: Base-Base interactions energy: -228.252 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.004 local terms energy: -106.274364 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -30.130 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: 488 Temperature: 1.250000 Total energy: -222.330631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.330631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.330631 (E_RNA) where: Base-Base interactions energy: -140.344 where: short stacking energy: -63.481 Base-Backbone interact. energy: -0.301 local terms energy: -81.685964 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -243.865848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.865848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.865848 (E_RNA) where: Base-Base interactions energy: -154.234 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.335 local terms energy: -89.296566 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -105.169276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.169276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.169276 (E_RNA) where: Base-Base interactions energy: -43.003 where: short stacking energy: -34.169 Base-Backbone interact. energy: -0.614 local terms energy: -61.552126 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -6.297 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -0.232 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: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -384.804966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.804966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.804966 (E_RNA) where: Base-Base interactions energy: -268.997 where: short stacking energy: -114.822 Base-Backbone interact. energy: -0.010 local terms energy: -115.798292 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -20.573 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -373.597608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.597608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.597608 (E_RNA) where: Base-Base interactions energy: -261.841 where: short stacking energy: -115.774 Base-Backbone interact. energy: 0.073 local terms energy: -111.829760 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -370.460070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.460070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.460070 (E_RNA) where: Base-Base interactions energy: -253.416 where: short stacking energy: -111.331 Base-Backbone interact. energy: -0.260 local terms energy: -116.783621 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -368.137972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.137972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.137972 (E_RNA) where: Base-Base interactions energy: -252.379 where: short stacking energy: -108.690 Base-Backbone interact. energy: -0.098 local terms energy: -115.661041 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -356.047152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.047152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.047152 (E_RNA) where: Base-Base interactions energy: -243.759 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.028 local terms energy: -112.260236 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -348.044985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.044985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.044985 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.214 local terms energy: -116.221719 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -323.815064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.815064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.815064 (E_RNA) where: Base-Base interactions energy: -236.223 where: short stacking energy: -97.655 Base-Backbone interact. energy: -0.250 local terms energy: -87.342085 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -243.714536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.714536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.714536 (E_RNA) where: Base-Base interactions energy: -165.422 where: short stacking energy: -81.202 Base-Backbone interact. energy: 1.320 local terms energy: -79.612410 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -220.034985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.034985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.034985 (E_RNA) where: Base-Base interactions energy: -140.551 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.956 local terms energy: -78.527745 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -7.806 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: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -111.362883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.362883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.362883 (E_RNA) where: Base-Base interactions energy: -46.102 where: short stacking energy: -42.909 Base-Backbone interact. energy: -0.122 local terms energy: -65.138741 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -1.520 tors. eta vs tors. theta energy: -1.084 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: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -387.620042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.620042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.620042 (E_RNA) where: Base-Base interactions energy: -262.287 where: short stacking energy: -122.136 Base-Backbone interact. energy: -0.003 local terms energy: -125.329755 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -378.272992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.272992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.272992 (E_RNA) where: Base-Base interactions energy: -268.591 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.517 local terms energy: -109.165329 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -369.561136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.561136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.561136 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.373 local terms energy: -113.041299 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -362.322893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.322893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.322893 (E_RNA) where: Base-Base interactions energy: -253.932 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.600 local terms energy: -107.790820 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -360.430848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.430848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.430848 (E_RNA) where: Base-Base interactions energy: -246.322 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.620 local terms energy: -113.488452 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.888 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -357.996956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.996956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.996956 (E_RNA) where: Base-Base interactions energy: -252.039 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.703 local terms energy: -105.255436 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -34.740 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: 490 Temperature: 1.200000 Total energy: -334.672953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.672953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.672953 (E_RNA) where: Base-Base interactions energy: -234.920 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.903 local terms energy: -98.850330 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -240.209478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.209478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.209478 (E_RNA) where: Base-Base interactions energy: -162.163 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.077 local terms energy: -77.969541 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -236.359862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.359862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.359862 (E_RNA) where: Base-Base interactions energy: -148.340 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.321 local terms energy: -87.699074 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -100.860417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.860417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.860417 (E_RNA) where: Base-Base interactions energy: -37.707 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.085 local terms energy: -63.068435 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -387.846042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.846042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.846042 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.640 local terms energy: -122.078244 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -372.677210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.677210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.677210 (E_RNA) where: Base-Base interactions energy: -258.696 where: short stacking energy: -103.436 Base-Backbone interact. energy: -0.034 local terms energy: -113.947640 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -364.292346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.292346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.292346 (E_RNA) where: Base-Base interactions energy: -247.605 where: short stacking energy: -103.975 Base-Backbone interact. energy: -0.292 local terms energy: -116.395675 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -374.074247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.074247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.074247 (E_RNA) where: Base-Base interactions energy: -264.848 where: short stacking energy: -109.947 Base-Backbone interact. energy: -0.032 local terms energy: -109.194970 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -354.686648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.686648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.686648 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.005 local terms energy: -111.153860 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -351.454998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.454998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.454998 (E_RNA) where: Base-Base interactions energy: -242.801 where: short stacking energy: -107.053 Base-Backbone interact. energy: -0.390 local terms energy: -108.264177 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -325.175325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.175325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.175325 (E_RNA) where: Base-Base interactions energy: -225.144 where: short stacking energy: -93.817 Base-Backbone interact. energy: 0.176 local terms energy: -100.207263 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -251.963649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.963649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.963649 (E_RNA) where: Base-Base interactions energy: -153.195 where: short stacking energy: -76.453 Base-Backbone interact. energy: -0.026 local terms energy: -98.742607 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -15.486 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -260.094619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.094619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.094619 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -80.230 Base-Backbone interact. energy: -1.235 local terms energy: -91.925858 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -16.744 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -105.407969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.407969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407969 (E_RNA) where: Base-Base interactions energy: -45.846 where: short stacking energy: -38.514 Base-Backbone interact. energy: -0.443 local terms energy: -59.118931 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -382.099065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.099065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.099065 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -110.162 Base-Backbone interact. energy: -0.803 local terms energy: -117.605787 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -31.909 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: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -365.113055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.113055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.113055 (E_RNA) where: Base-Base interactions energy: -250.022 where: short stacking energy: -107.804 Base-Backbone interact. energy: -0.416 local terms energy: -114.675518 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -30.153 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -369.696037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.696037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696037 (E_RNA) where: Base-Base interactions energy: -259.502 where: short stacking energy: -110.853 Base-Backbone interact. energy: -0.535 local terms energy: -109.659222 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -31.393 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -363.207232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.207232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.207232 (E_RNA) where: Base-Base interactions energy: -245.791 where: short stacking energy: -107.512 Base-Backbone interact. energy: -1.520 local terms energy: -115.896545 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -360.846099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.846099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.846099 (E_RNA) where: Base-Base interactions energy: -254.347 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.015 local terms energy: -106.483902 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -342.978014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.978014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.978014 (E_RNA) where: Base-Base interactions energy: -233.659 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.017 local terms energy: -109.302407 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.492 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: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -343.610265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.610265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.610265 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.127 local terms energy: -101.188562 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -222.508080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.508080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.508080 (E_RNA) where: Base-Base interactions energy: -138.213 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.826 local terms energy: -83.469110 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -248.320453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.320453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.320453 (E_RNA) where: Base-Base interactions energy: -162.249 where: short stacking energy: -83.185 Base-Backbone interact. energy: -0.183 local terms energy: -85.887953 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -22.328 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: 492 Temperature: 1.350000 Total energy: -110.039250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.039250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.039250 (E_RNA) where: Base-Base interactions energy: -41.733 where: short stacking energy: -40.192 Base-Backbone interact. energy: 0.740 local terms energy: -69.047198 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -10.795 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: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -375.443659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.443659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.443659 (E_RNA) where: Base-Base interactions energy: -257.244 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.006 local terms energy: -118.193757 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -368.911459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.911459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.911459 (E_RNA) where: Base-Base interactions energy: -253.717 where: short stacking energy: -108.252 Base-Backbone interact. energy: -0.162 local terms energy: -115.032950 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.758 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -371.460710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.460710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.460710 (E_RNA) where: Base-Base interactions energy: -250.410 where: short stacking energy: -104.781 Base-Backbone interact. energy: 0.189 local terms energy: -121.239214 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -366.750628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.750628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.750628 (E_RNA) where: Base-Base interactions energy: -255.996 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.008 local terms energy: -110.747010 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.861 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: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -362.359580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.359580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.359580 (E_RNA) where: Base-Base interactions energy: -250.315 where: short stacking energy: -104.708 Base-Backbone interact. energy: -1.396 local terms energy: -110.648209 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -32.796 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: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -347.325655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.325655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.325655 (E_RNA) where: Base-Base interactions energy: -232.502 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.288 local terms energy: -114.535393 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -339.997841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.997841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.997841 (E_RNA) where: Base-Base interactions energy: -242.893 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.013 local terms energy: -97.092105 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -31.985 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: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -252.436280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.436280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.436280 (E_RNA) where: Base-Base interactions energy: -162.636 where: short stacking energy: -77.803 Base-Backbone interact. energy: -0.758 local terms energy: -89.042833 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -253.007105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.007105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.007105 (E_RNA) where: Base-Base interactions energy: -174.832 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.170 local terms energy: -78.005028 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -108.968496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.968496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.968496 (E_RNA) where: Base-Base interactions energy: -48.240 where: short stacking energy: -44.954 Base-Backbone interact. energy: -0.928 local terms energy: -59.801039 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -4.219 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)